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Ribociclib
CAS: 1211441-98-3 | C23H30N8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1211441-98-3
Molecular Formula:
C23H30N8O
Molecular Mass:
434.55 g/mol
Names and Synonyms:
Ribociclib
7H-Pyrrolo[2,3-d]pyrimidine-6-carboxamide, 7-cyclopentyl-N,N-dimethyl-2-[[5-(1-piperazinyl)-2-pyridinyl]amino]-
7-Cyclopentyl-N,N-dimethyl-2-[[5-(1-piperazinyl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
LEE 011
Ribociclib
LEE 011A
Identifiers:
SMILES:
CN(C)C(=O)c1cc2c[nH]c(=Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChI:
InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.55 g/mol | CAS Common Chemistry |
| 434.54800000000023 g/mol | RDKit | |
| 434.25425758000006 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=2C=NC(=NC2N1C3CCCC3)NC4=NC=C(C=C4)N5CCNCC5)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=RHXHGRAEPCAFML-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ribociclib | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 94.44 Ų | RDKit |
| LogP | 2.2182999999999993 | RDKit |
| Molar Refractivity | 124.14890000000005 | RDKit |
