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

C29H35N7O — CID 156748021

IUPAC1-[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
SMILESC=CC(=C)N1CC(CCN2C(=C)C=Cc3cnc(Nc4cccc(N5CCN(C(C)=O)CC5)c4)nc32)C1
InChIInChI=1S/C29H35N7O/c1-5-21(2)35-19-24(20-35)11-12-36-22(3)9-10-25-18-30-29(32-28(25)36)31-26-7-6-8-27(17-26)34-15-13-33(14-16-34)23(4)37/h5-10,17-18,24H,1-3,11-16,19-20H2,4H3,(H,30,31,32)
InChIKeyGSSXIWWBRBNYAU-UHFFFAOYSA-N
MW497.65 g/mol
LogP4.26
Rot. Bonds8

About 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

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 (PubChem CID 156748021) has the molecular formula C29H35N7O and a molecular weight of 497.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID156748021
Molecular FormulaC29H35N7O
Molecular Weight497.65 g/mol
Exact Mass497.29
IUPAC Name1-[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
SMILESC=CC(=C)N1CC(CCN2C(=C)C=Cc3cnc(Nc4cccc(N5CCN(C(C)=O)CC5)c4)nc32)C1
InChIInChI=1S/C29H35N7O/c1-5-21(2)35-19-24(20-35)11-12-36-22(3)9-10-25-18-30-29(32-28(25)36)31-26-7-6-8-27(17-26)34-15-13-33(14-16-34)23(4)37/h5-10,17-18,24H,1-3,11-16,19-20H2,4H3,(H,30,31,32)
InChIKeyGSSXIWWBRBNYAU-UHFFFAOYSA-N
XLogP4.26
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[3-[2-[2-(4-ethylanilino)-7-methylidenepyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidin-1-yl]prop-2-en-1-one
CID 156748183
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-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 141482950
1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 141466474
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 67978331
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
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 160944810
N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987292
8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 156748077
1-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 129012892

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=C)N1CC(CCN2C(=C)C=Cc3cnc(Nc4cccc(N5CCN(C(C)=O)CC5)c4)nc32)C1.
What is the InChIKey of 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?
The InChIKey is GSSXIWWBRBNYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O/c1-5-21(2)35-19-24(20-35)11-12-36-22(3)9-10-25-18-30-29(32-28(25)36)31-26-7-6-8-27(17-26)34-15-13-33(14-16-34)23(4)37/h5-10,17-18,24H,1-3,11-16,19-20H2,4H3,(H,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 497.65 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156748021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).