4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C19H28N6O2 — CID 134795415

IUPAC4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCC(=O)N1CCN(c2ncnc3c2CN(C2CCCC2)C(=O)CN3C)CC1
InChIInChI=1S/C19H28N6O2/c1-14(26)23-7-9-24(10-8-23)19-16-11-25(15-5-3-4-6-15)17(27)12-22(2)18(16)20-13-21-19/h13,15H,3-12H2,1-2H3
InChIKeyOVXHZPNJSKBWTP-UHFFFAOYSA-N
MW372.47 g/mol
LogP0.87
Rot. Bonds2

About 4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134795415) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134795415
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCC(=O)N1CCN(c2ncnc3c2CN(C2CCCC2)C(=O)CN3C)CC1
InChIInChI=1S/C19H28N6O2/c1-14(26)23-7-9-24(10-8-23)19-16-11-25(15-5-3-4-6-15)17(27)12-22(2)18(16)20-13-21-19/h13,15H,3-12H2,1-2H3
InChIKeyOVXHZPNJSKBWTP-UHFFFAOYSA-N
XLogP0.87
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-cyclopentyl-9-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134792276
4-(4-aminopiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134787231
4-(3-hydroxypiperidin-1-yl)-9-methyl-6-piperidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789169
4-(3-hydroxypiperidin-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 155901463
4-(2,6-dimethylpiperidin-1-yl)-9-methyl-6-piperidin-4-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 155900024
4-[6-(4-acetyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 138033398
6-cyclobutyl-4-[(4-fluorophenyl)methylamino]-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134788613
6-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134794176
6-(azepan-4-yl)-9-methyl-4-(pentan-3-ylamino)-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134787244
4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
CID 134789044
1-cyclohexyl-4-(2-methoxypyrimidine-5-carbonyl)piperazin-2-one
CID 56739229
1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one
CID 59670028

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134795415) is 4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CC(=O)N1CCN(c2ncnc3c2CN(C2CCCC2)C(=O)CN3C)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is OVXHZPNJSKBWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-14(26)23-7-9-24(10-8-23)19-16-11-25(15-5-3-4-6-15)17(27)12-22(2)18(16)20-13-21-19/h13,15H,3-12H2,1-2H3.
What are the key properties of 4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 372.47 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-6-cyclopentyl-9-methyl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134795415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).