2-(4-benzylpiperazin-1-yl)-8-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6-methylpyrido[4,3-d]pyrimidin-5-one

C32H35FN6O2 — CID 139824528

IUPAC2-(4-benzylpiperazin-1-yl)-8-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
SMILESCn1cc(CN2CCC(C(=O)c3ccc(F)cc3)CC2)c2nc(N3CCN(Cc4ccccc4)CC3)ncc2c1=O
InChIInChI=1S/C32H35FN6O2/c1-36-21-26(22-37-13-11-25(12-14-37)30(40)24-7-9-27(33)10-8-24)29-28(31(36)41)19-34-32(35-29)39-17-15-38(16-18-39)20-23-5-3-2-4-6-23/h2-10,19,21,25H,11-18,20,22H2,1H3
InChIKeyZXDKMKMCMYVNDL-UHFFFAOYSA-N
MW554.67 g/mol
LogP3.88
Rot. Bonds7

About 2-(4-benzylpiperazin-1-yl)-8-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6-methylpyrido[4,3-d]pyrimidin-5-one

2-(4-benzylpiperazin-1-yl)-8-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6-methylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 139824528) has the molecular formula C32H35FN6O2 and a molecular weight of 554.67 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-8-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6-methylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-8-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
PubChem CID139824528
Molecular FormulaC32H35FN6O2
Molecular Weight554.67 g/mol
Exact Mass554.28
IUPAC Name2-(4-benzylpiperazin-1-yl)-8-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
SMILESCn1cc(CN2CCC(C(=O)c3ccc(F)cc3)CC2)c2nc(N3CCN(Cc4ccccc4)CC3)ncc2c1=O
InChIInChI=1S/C32H35FN6O2/c1-36-21-26(22-37-13-11-25(12-14-37)30(40)24-7-9-27(33)10-8-24)29-28(31(36)41)19-34-32(35-29)39-17-15-38(16-18-39)20-23-5-3-2-4-6-23/h2-10,19,21,25H,11-18,20,22H2,1H3
InChIKeyZXDKMKMCMYVNDL-UHFFFAOYSA-N
XLogP3.88
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(4-benzylpiperazin-1-yl)-8-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6-methylpyrido[4,3-d]pyrimidin-5-one with MolForge

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Related Compounds

[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](3-fluorophenyl)methanone
CID 11975201
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-piperidyl]methanone
CID 3009354
PK-Thpp
CID 53464059
Senaparib
CID 68389008
(4-Fluorophenyl)-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 2812700
2-(3,5-dimethylpiperidin-1-yl)-7-phenyl-7,8-dihydroquinazolin-5(6H)-one
CID 664565
7-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)-7,8-dihydroquinazolin-5(6H)-one
CID 665531
2-(3,4-dihydroisoquinolin-2(1H)-yl)-7-(4-methylphenyl)-7,8-dihydroquinazolin-5(6H)-one
CID 4563710
2-(3,4-dihydroisoquinolin-2(1H)-yl)-7-phenyl-7,8-dihydroquinazolin-5(6H)-one
CID 4602970
2-(4-benzylpiperazin-1-yl)-7,8-dihydroquinazolin-5(6H)-one
CID 666551
N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-2-(4-methylpiperazin-1-yl)-4-o-tolylpyrimidine-5-carboxamide
CID 9850565
[4-(4-Methylpyrimidin-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 15950792

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-8-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-8-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6-methylpyrido[4,3-d]pyrimidin-5-one (CID 139824528) is 2-(4-benzylpiperazin-1-yl)-8-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6-methylpyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-8-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-8-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6-methylpyrido[4,3-d]pyrimidin-5-one is Cn1cc(CN2CCC(C(=O)c3ccc(F)cc3)CC2)c2nc(N3CCN(Cc4ccccc4)CC3)ncc2c1=O.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-8-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
The InChIKey is ZXDKMKMCMYVNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O2/c1-36-21-26(22-37-13-11-25(12-14-37)30(40)24-7-9-27(33)10-8-24)29-28(31(36)41)19-34-32(35-29)39-17-15-38(16-18-39)20-23-5-3-2-4-6-23/h2-10,19,21,25H,11-18,20,22H2,1H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-8-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6-methylpyrido[4,3-d]pyrimidin-5-one?
2-(4-benzylpiperazin-1-yl)-8-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6-methylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 554.67 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-8-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6-methylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 139824528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).