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

C29H37N5O — CID 156747977

IUPAC1-[3-[2-[2-(3-heptylanilino)-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(Nc4cccc(CCCCCCC)c4)nc32)C1
InChIInChI=1S/C29H37N5O/c1-4-6-7-8-9-11-23-12-10-13-26(18-23)31-29-30-19-25-15-14-22(3)34(28(25)32-29)17-16-24-20-33(21-24)27(35)5-2/h5,10,12-15,18-19,24H,2-4,6-9,11,16-17,20-21H2,1H3,(H,30,31,32)
InChIKeyMZLUTFGINZCZJQ-UHFFFAOYSA-N
MW471.65 g/mol
LogP6.11
Rot. Bonds12

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

1-[3-[2-[2-(3-heptylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 156747977) has the molecular formula C29H37N5O and a molecular weight of 471.65 g/mol. Its IUPAC name is 1-[3-[2-[2-(3-heptylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-[2-(3-heptylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID156747977
Molecular FormulaC29H37N5O
Molecular Weight471.65 g/mol
Exact Mass471.30
IUPAC Name1-[3-[2-[2-(3-heptylanilino)-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(Nc4cccc(CCCCCCC)c4)nc32)C1
InChIInChI=1S/C29H37N5O/c1-4-6-7-8-9-11-23-12-10-13-26(18-23)31-29-30-19-25-15-14-22(3)34(28(25)32-29)17-16-24-20-33(21-24)27(35)5-2/h5,10,12-15,18-19,24H,2-4,6-9,11,16-17,20-21H2,1H3,(H,30,31,32)
InChIKeyMZLUTFGINZCZJQ-UHFFFAOYSA-N
XLogP6.11
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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-[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
2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511050
N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 152847029
2-[4-[benzyl(methyl)amino]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511187
3-[[8-(cyclopropylmethyl)-7H-pyrido[2,3-d]pyrimidin-2-yl]amino]phenol
CID 141043898
8-butyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7H-pyrido[2,3-d]pyrimidin-2-amine
CID 141043845
1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 129012892
N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366
4-(3-heptadecylanilino)phenol
CID 101298463
N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 123286315

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-(3-heptylanilino)-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-(3-heptylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one (CID 156747977) is 1-[3-[2-[2-(3-heptylanilino)-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-(3-heptylanilino)-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-(3-heptylanilino)-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(Nc4cccc(CCCCCCC)c4)nc32)C1.
What is the InChIKey of 1-[3-[2-[2-(3-heptylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is MZLUTFGINZCZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O/c1-4-6-7-8-9-11-23-12-10-13-26(18-23)31-29-30-19-25-15-14-22(3)34(28(25)32-29)17-16-24-20-33(21-24)27(35)5-2/h5,10,12-15,18-19,24H,2-4,6-9,11,16-17,20-21H2,1H3,(H,30,31,32).
What are the key properties of 1-[3-[2-[2-(3-heptylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[2-[2-(3-heptylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 471.65 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-(3-heptylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156747977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).