5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one

C26H37N7O2 — CID 86269253

IUPAC5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)C(=O)CC(C)N2C1CCCC1
InChIInChI=1S/C26H37N7O2/c1-18-15-24(34)31(3)25-22(33(18)19-7-5-6-8-19)17-27-26(29-25)28-21-10-9-20(16-23(21)35-4)32-13-11-30(2)12-14-32/h9-10,16-19H,5-8,11-15H2,1-4H3,(H,27,28,29)
InChIKeyDWRYEMXNOVQZEI-UHFFFAOYSA-N
MW479.63 g/mol
LogP3.48
Rot. Bonds5

About 5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one

5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one (PubChem CID 86269253) has the molecular formula C26H37N7O2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one.

Molecular Properties

Compound Name5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one
PubChem CID86269253
Molecular FormulaC26H37N7O2
Molecular Weight479.63 g/mol
Exact Mass479.30
IUPAC Name5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)C(=O)CC(C)N2C1CCCC1
InChIInChI=1S/C26H37N7O2/c1-18-15-24(34)31(3)25-22(33(18)19-7-5-6-8-19)17-27-26(29-25)28-21-10-9-20(16-23(21)35-4)32-13-11-30(2)12-14-32/h9-10,16-19H,5-8,11-15H2,1-4H3,(H,27,28,29)
InChIKeyDWRYEMXNOVQZEI-UHFFFAOYSA-N
XLogP3.48
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one with MolForge

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Related Compounds

8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 163387130
8-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163387131
9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one
CID 67159293
8-chloro-3-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[5,4-b][1,4]benzodiazepin-6-one
CID 86268844
8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one
CID 175603828
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-3,4-dihydropyrimido[4,5-f][1,2,5]thiadiazepin-7-amine
CID 90431691
13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,9-dimethyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155287641
4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 20761845
4-[[(8R)-9-cyclopentyl-5,8-dimethyl-6-methylidene-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 89113170
4-[(9-cyclopentyl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid
CID 68739870
9,10-difluoro-2-(2-methoxy-4-piperidin-1-ylanilino)-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 161116169
9-(2,3-dihydro-1H-inden-2-yl)-2-[4-(4-hydroxypiperidin-1-yl)-2-methoxyanilino]-6-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 118626987

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one?
The IUPAC name of 5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one (CID 86269253) is 5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one.
What is the SMILES notation for 5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one?
The canonical SMILES for 5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)C(=O)CC(C)N2C1CCCC1.
What is the InChIKey of 5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one?
The InChIKey is DWRYEMXNOVQZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O2/c1-18-15-24(34)31(3)25-22(33(18)19-7-5-6-8-19)17-27-26(29-25)28-21-10-9-20(16-23(21)35-4)32-13-11-30(2)12-14-32/h9-10,16-19H,5-8,11-15H2,1-4H3,(H,27,28,29).
What are the key properties of 5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one?
5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one has a molecular weight of 479.63 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,9-dimethyl-6,7-dihydropyrimido[4,5-b][1,4]diazepin-8-one is sourced from PubChem (CID 86269253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).