1-[4-[benzyl(methyl)amino]-2-(5-pyrimidin-5-yl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one

C29H31N7O — CID 50942846

IUPAC1-[4-[benzyl(methyl)amino]-2-(5-pyrimidin-5-yl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2nc(-c3cncc(-c4cncnc4)c3)nc(N(C)Cc3ccccc3)c2C1
InChIInChI=1S/C29H31N7O/c1-20(2)11-27(37)36-10-9-26-25(18-36)29(35(3)17-21-7-5-4-6-8-21)34-28(33-26)23-12-22(13-30-14-23)24-15-31-19-32-16-24/h4-8,12-16,19-20H,9-11,17-18H2,1-3H3
InChIKeyMKTCZOQDHUEBEZ-UHFFFAOYSA-N
MW493.62 g/mol
LogP4.56
Rot. Bonds7

About 1-[4-[benzyl(methyl)amino]-2-(5-pyrimidin-5-yl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one

1-[4-[benzyl(methyl)amino]-2-(5-pyrimidin-5-yl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one (PubChem CID 50942846) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is 1-[4-[benzyl(methyl)amino]-2-(5-pyrimidin-5-yl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[benzyl(methyl)amino]-2-(5-pyrimidin-5-yl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one
PubChem CID50942846
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name1-[4-[benzyl(methyl)amino]-2-(5-pyrimidin-5-yl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2nc(-c3cncc(-c4cncnc4)c3)nc(N(C)Cc3ccccc3)c2C1
InChIInChI=1S/C29H31N7O/c1-20(2)11-27(37)36-10-9-26-25(18-36)29(35(3)17-21-7-5-4-6-8-21)34-28(33-26)23-12-22(13-30-14-23)24-15-31-19-32-16-24/h4-8,12-16,19-20H,9-11,17-18H2,1-3H3
InChIKeyMKTCZOQDHUEBEZ-UHFFFAOYSA-N
XLogP4.56
TPSA88.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[benzyl(methyl)amino]-2-(5-pyrimidin-5-yl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

N-[4-(benzylamino)pyrido[4,3-d]pyrimidin-7-yl]acetamide
CID 5328248
1-({4-[2-(Methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)piperidine-4-carboxamide
CID 11547290
3-{[1-({4-[2-(Methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)piperidin-4-yl]formamido}propanamide
CID 11549190
1-({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)-N-(pyridin-4-yl)piperidine-4-carboxamide
CID 11592032
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]piperidine-4-carboxylic Acid(2-Pyrrolidin-1-ylethyl)amide
CID 46900235
N-(2-(pyrrolidin-1-yl)ethyl)-1-(3-(2-(tetrahydro-2H-pyran-4-ylamino)pyridin-4-yl)-2,6-naphthyridin-1-yl)piperidine-4-carboxamide
CID 46901056
2-(2-cyanopyrimidin-5-yl)-N-(3-ethylphenyl)-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54584537
N-(8-amino-6-(4-methylpyridin-3-yl)-2,7-naphthyridin-3-yl)cyclopropanecarboxamide
CID 135345433
4-(4-Methylpiperazin-1-yl)-2-pyridin-4-ylquinazoline
CID 820817
5-(2,3-Dimethyl-cyclohexyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381850
4-(2-Methylpiperidin-1-yl)-2-pyridin-4-ylquinazoline
CID 659902
4-(4-Methylpiperazin-1-yl)-2-pyridin-3-ylquinazoline
CID 872357

Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzyl(methyl)amino]-2-(5-pyrimidin-5-yl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[benzyl(methyl)amino]-2-(5-pyrimidin-5-yl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one (CID 50942846) is 1-[4-[benzyl(methyl)amino]-2-(5-pyrimidin-5-yl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[benzyl(methyl)amino]-2-(5-pyrimidin-5-yl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[benzyl(methyl)amino]-2-(5-pyrimidin-5-yl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCc2nc(-c3cncc(-c4cncnc4)c3)nc(N(C)Cc3ccccc3)c2C1.
What is the InChIKey of 1-[4-[benzyl(methyl)amino]-2-(5-pyrimidin-5-yl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one?
The InChIKey is MKTCZOQDHUEBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-20(2)11-27(37)36-10-9-26-25(18-36)29(35(3)17-21-7-5-4-6-8-21)34-28(33-26)23-12-22(13-30-14-23)24-15-31-19-32-16-24/h4-8,12-16,19-20H,9-11,17-18H2,1-3H3.
What are the key properties of 1-[4-[benzyl(methyl)amino]-2-(5-pyrimidin-5-yl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one?
1-[4-[benzyl(methyl)amino]-2-(5-pyrimidin-5-yl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one has a molecular weight of 493.62 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzyl(methyl)amino]-2-(5-pyrimidin-5-yl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutan-1-one is sourced from PubChem (CID 50942846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).