1-[3-[2-[2-(4-ethylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one

C24H27N5O — CID 156748183

IUPAC1-[3-[2-[2-(4-ethylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CCN2C(=C)C=Cc3cnc(Nc4ccc(CC)cc4)nc32)C1
InChIInChI=1S/C24H27N5O/c1-4-18-7-10-21(11-8-18)26-24-25-14-20-9-6-17(3)29(23(20)27-24)13-12-19-15-28(16-19)22(30)5-2/h5-11,14,19H,2-4,12-13,15-16H2,1H3,(H,25,26,27)
InChIKeyGKQZQFXWWXIQEY-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.16
Rot. Bonds7

About 1-[3-[2-[2-(4-ethylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[2-[2-(4-ethylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 156748183) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[3-[2-[2-(4-ethylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-[2-(4-ethylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID156748183
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name1-[3-[2-[2-(4-ethylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(CCN2C(=C)C=Cc3cnc(Nc4ccc(CC)cc4)nc32)C1
InChIInChI=1S/C24H27N5O/c1-4-18-7-10-21(11-8-18)26-24-25-14-20-9-6-17(3)29(23(20)27-24)13-12-19-15-28(16-19)22(30)5-2/h5-11,14,19H,2-4,12-13,15-16H2,1H3,(H,25,26,27)
InChIKeyGKQZQFXWWXIQEY-UHFFFAOYSA-N
XLogP4.16
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-[2-(3-heptylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one
CID 156747977
1-[4-[3-[[8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-7-methylidenepyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 156748021
2-[4-[benzyl(methyl)amino]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511187
N-methyl-4-[4-[[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxamide
CID 156511127
2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511085
2-[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511103
N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 152847029
2-[3-[(4-butanoylpiperazin-1-yl)methyl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;ethane
CID 156748037
4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302900
2-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511116
2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156748028
formaldehyde;3-methoxypropanal;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156748179

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-(4-ethylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[2-[2-(4-ethylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one (CID 156748183) is 1-[3-[2-[2-(4-ethylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-[2-(4-ethylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-[2-(4-ethylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(CCN2C(=C)C=Cc3cnc(Nc4ccc(CC)cc4)nc32)C1.
What is the InChIKey of 1-[3-[2-[2-(4-ethylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is GKQZQFXWWXIQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-4-18-7-10-21(11-8-18)26-24-25-14-20-9-6-17(3)29(23(20)27-24)13-12-19-15-28(16-19)22(30)5-2/h5-11,14,19H,2-4,12-13,15-16H2,1H3,(H,25,26,27).
What are the key properties of 1-[3-[2-[2-(4-ethylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[2-[2-(4-ethylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 401.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-(4-ethylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156748183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).