7-[5-Deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl](1-methylethyl)amino]-β-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C₂₈H₄₁N₇O₄CAS 1338466-77-5539.68 g/mol

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Alcohol Ether Primary amine Tertiary amine

Properties

Molecular formula: C₂₈H₄₁N₇O₄
Molar mass: 539.68 g/mol
Exact mass: 539.3220 Da
logP: 3.06Crippen estimate
Polar surface area: 154.3 Å²
H-bond donors / acceptors: 5 / 8
Rotatable bonds: 9
Stereocentres: R, R, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

1338466-77-5

SMILES

CC(C)N(CCCN=C(O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O

InChIKey

WXRGFPHDRFQODR-ICLZECGLSA-N

InChI

InChI=1S/C28H41N7O4/c1-17(2)34(13-6-12-30-27(38)33-19-9-7-18(8-10-19)28(3,4)5)15-21-22(36)23(37)26(39-21)35-14-11-20-24(29)31-16-32-25(20)35/h7-11,14,16-17,21-23,26,36-37H,6,12-13,15H2,1-5H3,(H2,29,31,32)(H2,30,33,38)/t21-,22-,23-,26-/m1/s1

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Names and synonyms

2 names

7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-[5-deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl](1-methylethyl)amino]-β-D-ribofuranosyl]-
EPZ 004777

Work with 7-[5-Deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl](1-methylethyl)amino]-β-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Bromo-7-[5-deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl](1-methylethyl)amino]-β-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine1561178-17-378 % similar Tubercidin69-33-046 % similar Pinometostat1380288-87-839 % similar 5′-Methylthioadenosine2457-80-933 % similar Vidarabine5536-17-433 % similar Adenosine58-61-733 % similar 5′-Chloro-5′-deoxyadenosine892-48-832 % similar 5-Iodotubercidin24386-93-431 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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