1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one

C20H31N5O — CID 59670028

IUPAC1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2c(ncnc2N2CCN(C3CCC3)CC2)C1
InChIInChI=1S/C20H31N5O/c1-15(2)12-19(26)25-7-6-17-18(13-25)21-14-22-20(17)24-10-8-23(9-11-24)16-4-3-5-16/h14-16H,3-13H2,1-2H3
InChIKeyVPZYQCKFXPKMRO-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.08
Rot. Bonds4

About 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one

1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one (PubChem CID 59670028) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one
PubChem CID59670028
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCc2c(ncnc2N2CCN(C3CCC3)CC2)C1
InChIInChI=1S/C20H31N5O/c1-15(2)12-19(26)25-7-6-17-18(13-25)21-14-22-20(17)24-10-8-23(9-11-24)16-4-3-5-16/h14-16H,3-13H2,1-2H3
InChIKeyVPZYQCKFXPKMRO-UHFFFAOYSA-N
XLogP2.08
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-cyclohexylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methoxypropan-1-one
CID 143595228
1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-(iodomethoxy)propan-1-one
CID 89313128
[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 69265923
4-(4-cyclobutylpiperazin-1-yl)-7-[(3-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24797903
2-ethoxy-1-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
CID 56879436
7-(cyclohexylmethyl)-4-(4-cyclohexylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 143595596
1-(4-cycloheptylpiperazin-1-yl)-3-methylbutan-1-one
CID 113074898
4-(4-cyclobutylpiperazin-1-yl)-7-[(2,4-dichlorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 59670158
1-[4-(4-heptan-3-ylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-methylpentan-1-one
CID 143595570
4-(4-cyclopentyl-1,4-diazepan-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56906138
4-(4-cyclobutylpiperazin-1-yl)-7-[(3-ethylimidazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 59670441
2-(3-methyl-1,2-oxazol-5-yl)-1-(4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
CID 70758392

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one (CID 59670028) is 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCc2c(ncnc2N2CCN(C3CCC3)CC2)C1.
What is the InChIKey of 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one?
The InChIKey is VPZYQCKFXPKMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-15(2)12-19(26)25-7-6-17-18(13-25)21-14-22-20(17)24-10-8-23(9-11-24)16-4-3-5-16/h14-16H,3-13H2,1-2H3.
What are the key properties of 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one?
1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one has a molecular weight of 357.50 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyclobutylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methylbutan-1-one is sourced from PubChem (CID 59670028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).