9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one

C22H30N6O — CID 67364010

IUPAC9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(NCCc3cccnc3)ncc21
InChIInChI=1S/C22H30N6O/c1-22(2)15-28(17-8-4-5-9-17)19-18(27(3)20(22)29)14-25-21(26-19)24-12-10-16-7-6-11-23-13-16/h6-7,11,13-14,17H,4-5,8-10,12,15H2,1-3H3,(H,24,25,26)
InChIKeyLKDNCZXDJJSNJP-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.28
Rot. Bonds5

About 9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one

9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 67364010) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID67364010
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(NCCc3cccnc3)ncc21
InChIInChI=1S/C22H30N6O/c1-22(2)15-28(17-8-4-5-9-17)19-18(27(3)20(22)29)14-25-21(26-19)24-12-10-16-7-6-11-23-13-16/h6-7,11,13-14,17H,4-5,8-10,12,15H2,1-3H3,(H,24,25,26)
InChIKeyLKDNCZXDJJSNJP-UHFFFAOYSA-N
XLogP3.28
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 67176003
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzoic acid
CID 58153936
N-benzyl-4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-phenylethyl)benzamide;4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 158118902
9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 25123686
9-cyclopentyl-2-[1-(4-methoxyphenyl)ethylamino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 44612280
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
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxycyclopentyl)-3-methoxybenzamide
CID 76653312
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methyl-4H-pyridin-4-yl)benzamide
CID 25124328
5,7,7-trimethyl-2-[4-(5-methyl-3-oxo-1H-pyrazol-2-yl)anilino]-9-(1-methylpiperidin-3-yl)-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 25123353
3-methoxy-N-methyl-4-[[5,7,7-trimethyl-9-(oxan-4-yl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide
CID 25126350
9-cyclopentyl-2-(1H-indazol-5-ylamino)-5-methylspiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-6-one
CID 70794562
5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine
CID 70736895

Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 67364010) is 9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one is CN1C(=O)C(C)(C)CN(C2CCCC2)c2nc(NCCc3cccnc3)ncc21.
What is the InChIKey of 9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is LKDNCZXDJJSNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-22(2)15-28(17-8-4-5-9-17)19-18(27(3)20(22)29)14-25-21(26-19)24-12-10-16-7-6-11-23-13-16/h6-7,11,13-14,17H,4-5,8-10,12,15H2,1-3H3,(H,24,25,26).
What are the key properties of 9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 394.52 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-5,7,7-trimethyl-2-(2-pyridin-3-ylethylamino)-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 67364010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).