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

C22H29N5O2 — CID 25123686

IUPAC9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCOc1ccccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C
InChIInChI=1S/C22H29N5O2/c1-22(2)14-27(15-9-5-6-10-15)19-17(26(3)20(22)28)13-23-21(25-19)24-16-11-7-8-12-18(16)29-4/h7-8,11-13,15H,5-6,9-10,14H2,1-4H3,(H,23,24,25)
InChIKeyXBIRNKAGDXWNEE-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.98
Rot. Bonds4

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

9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 25123686) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID25123686
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCOc1ccccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C
InChIInChI=1S/C22H29N5O2/c1-22(2)14-27(15-9-5-6-10-15)19-17(26(3)20(22)28)13-23-21(25-19)24-16-11-7-8-12-18(16)29-4/h7-8,11-13,15H,5-6,9-10,14H2,1-4H3,(H,23,24,25)
InChIKeyXBIRNKAGDXWNEE-UHFFFAOYSA-N
XLogP3.98
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-5,7,7-trimethyl-2-[(2-methylindazol-7-yl)amino]-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 25128297
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
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
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-(2-methoxy-2-methylpropyl)benzamide
CID 118873106
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide
CID 118873107
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
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
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxy-2-nitrosopropyl)-3-methoxybenzamide
CID 163604096
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-7,7-difluoro-2-[2-methoxy-5-[(1-methylpiperidin-4-yl)methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 164563628

Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 25123686) is 9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is COc1ccccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C.
What is the InChIKey of 9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is XBIRNKAGDXWNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-22(2)14-27(15-9-5-6-10-15)19-17(26(3)20(22)28)13-23-21(25-19)24-16-11-7-8-12-18(16)29-4/h7-8,11-13,15H,5-6,9-10,14H2,1-4H3,(H,23,24,25).
What are the key properties of 9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 395.51 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 25123686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).