8-ethyl-6-[2-methyl-4-[4-methyl-2-(propylideneamino)hexa-1,3-dien-3-yl]phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

C31H39N5O2 — CID 123809976

IUPAC8-ethyl-6-[2-methyl-4-[4-methyl-2-(propylideneamino)hexa-1,3-dien-3-yl]phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESC=C(/N=C/CC)C(=C(C)CC)c1ccc(-c2cc3cnc(NC4CCOCC4)nc3n(CC)c2=O)c(C)c1
InChIInChI=1S/C31H39N5O2/c1-7-14-32-22(6)28(20(4)8-2)23-10-11-26(21(5)17-23)27-18-24-19-33-31(34-25-12-15-38-16-13-25)35-29(24)36(9-3)30(27)37/h10-11,14,17-19,25H,6-9,12-13,15-16H2,1-5H3,(H,33,34,35)/b28-20?,32-14+
InChIKeyZXQNVZVQHLSJAS-IBPQRYTLSA-N
MW513.69 g/mol
LogP6.56
Rot. Bonds9

About 8-ethyl-6-[2-methyl-4-[4-methyl-2-(propylideneamino)hexa-1,3-dien-3-yl]phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

8-ethyl-6-[2-methyl-4-[4-methyl-2-(propylideneamino)hexa-1,3-dien-3-yl]phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 123809976) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 8-ethyl-6-[2-methyl-4-[4-methyl-2-(propylideneamino)hexa-1,3-dien-3-yl]phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-ethyl-6-[2-methyl-4-[4-methyl-2-(propylideneamino)hexa-1,3-dien-3-yl]phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID123809976
Molecular FormulaC31H39N5O2
Molecular Weight513.69 g/mol
Exact Mass513.31
IUPAC Name8-ethyl-6-[2-methyl-4-[4-methyl-2-(propylideneamino)hexa-1,3-dien-3-yl]phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESC=C(/N=C/CC)C(=C(C)CC)c1ccc(-c2cc3cnc(NC4CCOCC4)nc3n(CC)c2=O)c(C)c1
InChIInChI=1S/C31H39N5O2/c1-7-14-32-22(6)28(20(4)8-2)23-10-11-26(21(5)17-23)27-18-24-19-33-31(34-25-12-15-38-16-13-25)35-29(24)36(9-3)30(27)37/h10-11,14,17-19,25H,6-9,12-13,15-16H2,1-5H3,(H,33,34,35)/b28-20?,32-14+
InChIKeyZXQNVZVQHLSJAS-IBPQRYTLSA-N
XLogP6.56
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

8-methyl-6-(2-methylphenyl)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162333954
6-(2-chloro-5-methyl-4-pyrazin-2-ylphenyl)-8-ethyl-2-[[(3S)-oxolan-3-yl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 71558363
8-methyl-6-[2-methyl-4-[(Z)-1-(propan-2-ylideneamino)prop-1-enyl]phenyl]-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 144780010
N-[1-[2-[6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-3-yl]prop-2-enamide
CID 118295920
8-(6-amino-2-oxohexyl)-6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 159965063
6-(2-chloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
CID 118295972
6-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-ylamino)-8-(2-oxo-4-pyridin-4-ylbutyl)pyrido[2,3-d]pyrimidin-7-one
CID 147732757
2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)-6-(2-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-d]pyrimidin-7-one
CID 143271670
6-[4-(cyclopropen-1-yl)-2-methylphenyl]-8-methyl-2-(oxetan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;propan-2-imine
CID 144780082
6-(2-chlorophenyl)-8-(2-methylpropylamino)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one;ethane
CID 142118172
N-[6-[2-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(oxan-4-ylamino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-3-pyridinyl]acetamide
CID 144744065
2-[(1-acetylpyrrolidin-3-yl)amino]-6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one
CID 71557240

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-[2-methyl-4-[4-methyl-2-(propylideneamino)hexa-1,3-dien-3-yl]phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-ethyl-6-[2-methyl-4-[4-methyl-2-(propylideneamino)hexa-1,3-dien-3-yl]phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 123809976) is 8-ethyl-6-[2-methyl-4-[4-methyl-2-(propylideneamino)hexa-1,3-dien-3-yl]phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-ethyl-6-[2-methyl-4-[4-methyl-2-(propylideneamino)hexa-1,3-dien-3-yl]phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-ethyl-6-[2-methyl-4-[4-methyl-2-(propylideneamino)hexa-1,3-dien-3-yl]phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is C=C(/N=C/CC)C(=C(C)CC)c1ccc(-c2cc3cnc(NC4CCOCC4)nc3n(CC)c2=O)c(C)c1.
What is the InChIKey of 8-ethyl-6-[2-methyl-4-[4-methyl-2-(propylideneamino)hexa-1,3-dien-3-yl]phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZXQNVZVQHLSJAS-IBPQRYTLSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-7-14-32-22(6)28(20(4)8-2)23-10-11-26(21(5)17-23)27-18-24-19-33-31(34-25-12-15-38-16-13-25)35-29(24)36(9-3)30(27)37/h10-11,14,17-19,25H,6-9,12-13,15-16H2,1-5H3,(H,33,34,35)/b28-20?,32-14+.
What are the key properties of 8-ethyl-6-[2-methyl-4-[4-methyl-2-(propylideneamino)hexa-1,3-dien-3-yl]phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
8-ethyl-6-[2-methyl-4-[4-methyl-2-(propylideneamino)hexa-1,3-dien-3-yl]phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 513.69 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-6-[2-methyl-4-[4-methyl-2-(propylideneamino)hexa-1,3-dien-3-yl]phenyl]-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123809976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).