9-cyclopentyl-5,7,7-trimethyl-2-[(2-methylindazol-7-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one

C23H29N7O — CID 25128297

IUPAC9-cyclopentyl-5,7,7-trimethyl-2-[(2-methylindazol-7-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3cccc4cn(C)nc34)ncc21
InChIInChI=1S/C23H29N7O/c1-23(2)14-30(16-9-5-6-10-16)20-18(29(4)21(23)31)12-24-22(26-20)25-17-11-7-8-15-13-28(3)27-19(15)17/h7-8,11-13,16H,5-6,9-10,14H2,1-4H3,(H,24,25,26)
InChIKeyJWQRPCGCWLWDOS-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.86
Rot. Bonds3

About 9-cyclopentyl-5,7,7-trimethyl-2-[(2-methylindazol-7-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one

9-cyclopentyl-5,7,7-trimethyl-2-[(2-methylindazol-7-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 25128297) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 9-cyclopentyl-5,7,7-trimethyl-2-[(2-methylindazol-7-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name9-cyclopentyl-5,7,7-trimethyl-2-[(2-methylindazol-7-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID25128297
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name9-cyclopentyl-5,7,7-trimethyl-2-[(2-methylindazol-7-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3cccc4cn(C)nc34)ncc21
InChIInChI=1S/C23H29N7O/c1-23(2)14-30(16-9-5-6-10-16)20-18(29(4)21(23)31)12-24-22(26-20)25-17-11-7-8-15-13-28(3)27-19(15)17/h7-8,11-13,16H,5-6,9-10,14H2,1-4H3,(H,24,25,26)
InChIKeyJWQRPCGCWLWDOS-UHFFFAOYSA-N
XLogP3.86
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 25123686
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoic acid
CID 58153936
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide
CID 25127651
9-cyclopentyl-2-[1-(4-methoxyphenyl)ethylamino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 44612280
9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 67364010
9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 51347086
2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 67176003
9-cyclopentyl-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 66713132
9-cyclopentyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 44610887
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide;cyclopropylbenzene
CID 143527323
9-cyclopentyl-2-[4-[[(3,3-difluorocyclobutyl)amino]-hydroxymethyl]-2-methoxyanilino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 143527368
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxypropyl)-3-methoxybenzamide
CID 67392142

Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-5,7,7-trimethyl-2-[(2-methylindazol-7-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 9-cyclopentyl-5,7,7-trimethyl-2-[(2-methylindazol-7-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 25128297) is 9-cyclopentyl-5,7,7-trimethyl-2-[(2-methylindazol-7-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 9-cyclopentyl-5,7,7-trimethyl-2-[(2-methylindazol-7-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 9-cyclopentyl-5,7,7-trimethyl-2-[(2-methylindazol-7-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one is CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(Nc3cccc4cn(C)nc34)ncc21.
What is the InChIKey of 9-cyclopentyl-5,7,7-trimethyl-2-[(2-methylindazol-7-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is JWQRPCGCWLWDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-23(2)14-30(16-9-5-6-10-16)20-18(29(4)21(23)31)12-24-22(26-20)25-17-11-7-8-15-13-28(3)27-19(15)17/h7-8,11-13,16H,5-6,9-10,14H2,1-4H3,(H,24,25,26).
What are the key properties of 9-cyclopentyl-5,7,7-trimethyl-2-[(2-methylindazol-7-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
9-cyclopentyl-5,7,7-trimethyl-2-[(2-methylindazol-7-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 419.53 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-5,7,7-trimethyl-2-[(2-methylindazol-7-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 25128297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).