(2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one

C29H36N6O — CID 93001972

IUPAC(2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCc2nc(N3CCN(c4ccccc4)CC3)nc(N(C)C)c2C1)c1ccccc1
InChIInChI=1S/C29H36N6O/c1-4-24(22-11-7-5-8-12-22)28(36)35-16-15-26-25(21-35)27(32(2)3)31-29(30-26)34-19-17-33(18-20-34)23-13-9-6-10-14-23/h5-14,24H,4,15-21H2,1-3H3/t24-/m0/s1
InChIKeyUFOVDIWPJGFBAE-DEOSSOPVSA-N
MW484.65 g/mol
LogP3.95
Rot. Bonds6

About (2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one

(2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one (PubChem CID 93001972) has the molecular formula C29H36N6O and a molecular weight of 484.65 g/mol. Its IUPAC name is (2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
PubChem CID93001972
Molecular FormulaC29H36N6O
Molecular Weight484.65 g/mol
Exact Mass484.30
IUPAC Name(2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCc2nc(N3CCN(c4ccccc4)CC3)nc(N(C)C)c2C1)c1ccccc1
InChIInChI=1S/C29H36N6O/c1-4-24(22-11-7-5-8-12-22)28(36)35-16-15-26-25(21-35)27(32(2)3)31-29(30-26)34-19-17-33(18-20-34)23-13-9-6-10-14-23/h5-14,24H,4,15-21H2,1-3H3/t24-/m0/s1
InChIKeyUFOVDIWPJGFBAE-DEOSSOPVSA-N
XLogP3.95
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one with MolForge

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Related Compounds

[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-methoxyphenyl)methanone
CID 46050696
(2S)-1-[4-[ethyl(methyl)amino]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 7413029
1-[2,4-bis(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 46072617
(2R)-1-[4-(2-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 93001997
N-benzyl-4-(dimethylamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 46072747
[4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone
CID 46050250
[4-[ethyl(methyl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46050709
1-[4-(dimethylamino)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone
CID 42855724
(2R)-1-[4-(2-methoxyphenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 93002005
1-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 46073918
[4-(dimethylamino)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-methylphenyl)methanone
CID 46050652
[4-(dimethylamino)-2-[4-(4-methylphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methoxyphenyl)methanone
CID 42855403

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one (CID 93001972) is (2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCc2nc(N3CCN(c4ccccc4)CC3)nc(N(C)C)c2C1)c1ccccc1.
What is the InChIKey of (2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
The InChIKey is UFOVDIWPJGFBAE-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36N6O/c1-4-24(22-11-7-5-8-12-22)28(36)35-16-15-26-25(21-35)27(32(2)3)31-29(30-26)34-19-17-33(18-20-34)23-13-9-6-10-14-23/h5-14,24H,4,15-21H2,1-3H3/t24-/m0/s1.
What are the key properties of (2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one?
(2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one has a molecular weight of 484.65 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(dimethylamino)-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 93001972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).