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Molecule
Ic 87114
CAS: 371242-69-2 · C22H19N7O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 371242-69-2
- Molecular Formula
- C22H19N7O
- Molecular Mass
- 397.44 g/mol
Identifiers
CAS Registry Number
371242-69-2
SMILES
Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChI Key
GNWHRHGTIBRNSM-UHFFFAOYSA-N
InChI
InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
Names and Synonyms
- Ic 87114 Common Name
- 4(3H)-Quinazolinone, 2-[(6-amino-9H-purin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)- Synonym
- 2-[(6-Amino-9H-purin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)-4(3H)-quinazolinone Synonym
- IC 87114 Synonym
- 2-[(6-Aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.44 g/mol | CAS Common Chemistry |
| 397.4420000000002 g/mol | RDKit | |
| 397.442 g/mol | RDKit | |
| 398.45 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C2=C(N=C(N1C=3C=CC=CC3C)CN4C=NC=5C(=NC=NC54)N)C=CC=C2C | CAS Common Chemistry |
| InChI | InChI=1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=GNWHRHGTIBRNSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | IC 87114 | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 104.50999999999999 Ų | RDKit |
| 104.51 Ų | RDKit | |
| LogP | 2.7727400000000006 | RDKit |
| 2.7727 | RDKit | |
| Molar Refractivity | 115.65140000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1364 | RDKit |
| Exact Mass | 397.165108228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 397.44 g/mol. Edit any field — others recompute live.
