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-amine

C₂₈H₄₀BrN₇O₄CAS 1561178-17-3618.58 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Ether Primary amine Tertiary amine

Properties

Molecular formula: C₂₈H₄₀BrN₇O₄
Molar mass: 618.58 g/mol
Exact mass: 617.2325 Da
logP: 3.82Crippen 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

Danger

H301 Toxic if swallowed100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number

1561178-17-3

SMILES

CC(C)N(CCCN=C(O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O

InChIKey

IQCKJUKAQJINMK-HUBRGWSESA-N

InChI

InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 5-bromo-7-[5-deoxy-5-[[3-[[[[4-(1,1-dimethylethyl)phenyl]amino]carbonyl]amino]propyl](1-methylethyl)amino]-β-D-ribofuranosyl]-
SGC 0946

Work with 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-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

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-amine1338466-77-578 % similar Pinometostat1380288-87-838 % similar 5-Iodotubercidin24386-93-437 % similar Triciribine35943-35-232 % similar Tubercidin69-33-032 % similar 5′-Methylthioadenosine2457-80-931 % similar Vidarabine5536-17-431 % similar Adenosine58-61-731 % similar

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

Elsewhere

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