7-[4-amino-7-[4-(azetidine-1-carbonyl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenylisoquinolin-1-one

C31H30N6O2 — CID 178177506

IUPAC7-[4-amino-7-[4-(azetidine-1-carbonyl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenylisoquinolin-1-one
SMILESNc1ncnc2c1c(-c1ccc3ccn(-c4ccccc4)c(=O)c3c1)cn2C1CCC(C(=O)N2CCC2)CC1
InChIInChI=1S/C31H30N6O2/c32-28-27-26(22-8-7-20-13-16-36(31(39)25(20)17-22)23-5-2-1-3-6-23)18-37(29(27)34-19-33-28)24-11-9-21(10-12-24)30(38)35-14-4-15-35/h1-3,5-8,13,16-19,21,24H,4,9-12,14-15H2,(H2,32,33,34)
InChIKeyOIYRFKBAXWITQK-UHFFFAOYSA-N
MW518.62 g/mol
LogP4.95
Rot. Bonds4

About 7-[4-amino-7-[4-(azetidine-1-carbonyl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenylisoquinolin-1-one

7-[4-amino-7-[4-(azetidine-1-carbonyl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenylisoquinolin-1-one (PubChem CID 178177506) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 7-[4-amino-7-[4-(azetidine-1-carbonyl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name7-[4-amino-7-[4-(azetidine-1-carbonyl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenylisoquinolin-1-one
PubChem CID178177506
Molecular FormulaC31H30N6O2
Molecular Weight518.62 g/mol
Exact Mass518.24
IUPAC Name7-[4-amino-7-[4-(azetidine-1-carbonyl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenylisoquinolin-1-one
SMILESNc1ncnc2c1c(-c1ccc3ccn(-c4ccccc4)c(=O)c3c1)cn2C1CCC(C(=O)N2CCC2)CC1
InChIInChI=1S/C31H30N6O2/c32-28-27-26(22-8-7-20-13-16-36(31(39)25(20)17-22)23-5-2-1-3-6-23)18-37(29(27)34-19-33-28)24-11-9-21(10-12-24)30(38)35-14-4-15-35/h1-3,5-8,13,16-19,21,24H,4,9-12,14-15H2,(H2,32,33,34)
InChIKeyOIYRFKBAXWITQK-UHFFFAOYSA-N
XLogP4.95
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide
CID 66675812
7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one
CID 178177000
2-[4-(4-amino-5-naphthalen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]ethanol
CID 121334799
7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54434264
5-(2-aminopyrimidin-5-yl)-7-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
CID 162364990
N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-(3-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 122512925
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]naphthalene-1-sulfonamide
CID 58089253
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411
1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59633608
N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
CID 122512830
N-[5-[4-amino-7-(3-fluorocyclopentyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-pyridinyl]-2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxamide
CID 122513352

Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-7-[4-(azetidine-1-carbonyl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenylisoquinolin-1-one?
The IUPAC name of 7-[4-amino-7-[4-(azetidine-1-carbonyl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenylisoquinolin-1-one (CID 178177506) is 7-[4-amino-7-[4-(azetidine-1-carbonyl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 7-[4-amino-7-[4-(azetidine-1-carbonyl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 7-[4-amino-7-[4-(azetidine-1-carbonyl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenylisoquinolin-1-one is Nc1ncnc2c1c(-c1ccc3ccn(-c4ccccc4)c(=O)c3c1)cn2C1CCC(C(=O)N2CCC2)CC1.
What is the InChIKey of 7-[4-amino-7-[4-(azetidine-1-carbonyl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenylisoquinolin-1-one?
The InChIKey is OIYRFKBAXWITQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2/c32-28-27-26(22-8-7-20-13-16-36(31(39)25(20)17-22)23-5-2-1-3-6-23)18-37(29(27)34-19-33-28)24-11-9-21(10-12-24)30(38)35-14-4-15-35/h1-3,5-8,13,16-19,21,24H,4,9-12,14-15H2,(H2,32,33,34).
What are the key properties of 7-[4-amino-7-[4-(azetidine-1-carbonyl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenylisoquinolin-1-one?
7-[4-amino-7-[4-(azetidine-1-carbonyl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenylisoquinolin-1-one has a molecular weight of 518.62 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-7-[4-(azetidine-1-carbonyl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 178177506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).