2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one

C25H40N6O — CID 148933490

IUPAC2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCCC(c1nc2cc(CN3CCN(C)CC3)ccc2c(=O)n1C)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C25H40N6O/c1-6-7-23(31-15-18(2)26-19(3)16-31)24-27-22-14-20(8-9-21(22)25(32)29(24)5)17-30-12-10-28(4)11-13-30/h8-9,14,18-19,23,26H,6-7,10-13,15-17H2,1-5H3/t18-,19+,23?
InChIKeyPMKCYLFDJPMFPD-LIMIJEPZSA-N
MW440.64 g/mol
LogP2.20
Rot. Bonds6

About 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one

2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one (PubChem CID 148933490) has the molecular formula C25H40N6O and a molecular weight of 440.64 g/mol. Its IUPAC name is 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
PubChem CID148933490
Molecular FormulaC25H40N6O
Molecular Weight440.64 g/mol
Exact Mass440.33
IUPAC Name2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCCC(c1nc2cc(CN3CCN(C)CC3)ccc2c(=O)n1C)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C25H40N6O/c1-6-7-23(31-15-18(2)26-19(3)16-31)24-27-22-14-20(8-9-21(22)25(32)29(24)5)17-30-12-10-28(4)11-13-30/h8-9,14,18-19,23,26H,6-7,10-13,15-17H2,1-5H3/t18-,19+,23?
InChIKeyPMKCYLFDJPMFPD-LIMIJEPZSA-N
XLogP2.20
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.64
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one
CID 163745445
2-[(1S)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(1R)-3-(methylamino)-1-phenylpropoxy]quinazolin-4-one
CID 149219072
1-[[2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-methylimidazo[4,5-b]pyridin-6-yl]methyl]-4-(4-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 146328290
1-[[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-1-ethylbenzimidazol-5-yl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine
CID 146626870
6-fluoro-3-methyl-2-[(1R)-1-(4-methyl-1,4-diazepan-1-yl)butyl]quinazolin-4-one
CID 156721306
N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide
CID 151933583
2-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethylimidazo[4,5-b]pyridine
CID 146328470
2-[(1R)-1-(1,4-diazepan-1-yl)butyl]-6-fluoro-3-methylquinazolin-4-one
CID 166046827
3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol
CID 155408351
3-[4-(dimethylamino)-1-[[3-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]quinoxalin-6-yl]methyl]piperidin-4-yl]phenol
CID 155408493
6,7-dichloro-3-ethyl-2-[1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one
CID 156783752
3-[4-(dimethylamino)-1-[[2-[1-(3,5-dimethylpiperazin-1-yl)butyl]quinolin-6-yl]methyl]piperidin-4-yl]phenol
CID 155416530

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
The IUPAC name of 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one (CID 148933490) is 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
The canonical SMILES for 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one is CCCC(c1nc2cc(CN3CCN(C)CC3)ccc2c(=O)n1C)N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
The InChIKey is PMKCYLFDJPMFPD-LIMIJEPZSA-N. The full InChI is InChI=1S/C25H40N6O/c1-6-7-23(31-15-18(2)26-19(3)16-31)24-27-22-14-20(8-9-21(22)25(32)29(24)5)17-30-12-10-28(4)11-13-30/h8-9,14,18-19,23,26H,6-7,10-13,15-17H2,1-5H3/t18-,19+,23?.
What are the key properties of 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one?
2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one has a molecular weight of 440.64 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-methyl-7-[(4-methylpiperazin-1-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 148933490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).