9-cyclopentyl-2-(1H-isoindol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one

C23H26N6O — CID 58153992

IUPAC9-cyclopentyl-2-(1H-isoindol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
SMILESCN1C(=O)C2(CC2)CN(C2CCCC2)c2nc(Nc3ccc4c(c3)C=NC4)ncc21
InChIInChI=1S/C23H26N6O/c1-28-19-13-25-22(26-17-7-6-15-11-24-12-16(15)10-17)27-20(19)29(18-4-2-3-5-18)14-23(8-9-23)21(28)30/h6-7,10,12-13,18H,2-5,8-9,11,14H2,1H3,(H,25,26,27)
InChIKeyAKPUDFVDJQFQFX-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.66
Rot. Bonds3

About 9-cyclopentyl-2-(1H-isoindol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one

9-cyclopentyl-2-(1H-isoindol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one (PubChem CID 58153992) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 9-cyclopentyl-2-(1H-isoindol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one.

Molecular Properties

Compound Name9-cyclopentyl-2-(1H-isoindol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
PubChem CID58153992
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name9-cyclopentyl-2-(1H-isoindol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
SMILESCN1C(=O)C2(CC2)CN(C2CCCC2)c2nc(Nc3ccc4c(c3)C=NC4)ncc21
InChIInChI=1S/C23H26N6O/c1-28-19-13-25-22(26-17-7-6-15-11-24-12-16(15)10-17)27-20(19)29(18-4-2-3-5-18)14-23(8-9-23)21(28)30/h6-7,10,12-13,18H,2-5,8-9,11,14H2,1H3,(H,25,26,27)
InChIKeyAKPUDFVDJQFQFX-UHFFFAOYSA-N
XLogP3.66
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-cyclopentyl-2-(1H-isoindol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one with MolForge

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Related Compounds

9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
CID 70794562
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoic acid
CID 58153936
9-cyclopentyl-2-(1H-indazol-5-ylamino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 51347086
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-methylbenzamide
CID 25127651
7-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(1-methylpiperidin-4-yl)-1,3-benzodioxole-4-carboxamide
CID 68682217
4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide
CID 58153902
9-cyclopentyl-7,7-difluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 162600338
8-cyclopentyl-2-(4-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 162677091
bis(4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide);4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide
CID 159670193
4-[(9-cyclohexyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-methoxybenzamide
CID 68683749
4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-piperidin-4-ylbenzamide
CID 58014990
9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 25123686

Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-(1H-isoindol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one?
The IUPAC name of 9-cyclopentyl-2-(1H-isoindol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one (CID 58153992) is 9-cyclopentyl-2-(1H-isoindol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one.
What is the SMILES notation for 9-cyclopentyl-2-(1H-isoindol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one?
The canonical SMILES for 9-cyclopentyl-2-(1H-isoindol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one is CN1C(=O)C2(CC2)CN(C2CCCC2)c2nc(Nc3ccc4c(c3)C=NC4)ncc21.
What is the InChIKey of 9-cyclopentyl-2-(1H-isoindol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one?
The InChIKey is AKPUDFVDJQFQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-28-19-13-25-22(26-17-7-6-15-11-24-12-16(15)10-17)27-20(19)29(18-4-2-3-5-18)14-23(8-9-23)21(28)30/h6-7,10,12-13,18H,2-5,8-9,11,14H2,1H3,(H,25,26,27).
What are the key properties of 9-cyclopentyl-2-(1H-isoindol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one?
9-cyclopentyl-2-(1H-isoindol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one has a molecular weight of 402.50 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-(1H-isoindol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one is sourced from PubChem (CID 58153992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).