(Z)-N'-methyl-N-[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]but-2-enimidamide

C20H24N6O2 — CID 156748132

IUPAC(Z)-N'-methyl-N-[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]but-2-enimidamide
SMILESC=CC(=O)N1CC(CCn2c(=O)ccc3cnc(NC(/C=C\C)=N/C)nc32)C1
InChIInChI=1S/C20H24N6O2/c1-4-6-16(21-3)23-20-22-11-15-7-8-18(28)26(19(15)24-20)10-9-14-12-25(13-14)17(27)5-2/h4-8,11,14H,2,9-10,12-13H2,1,3H3,(H,21,22,23,24)/b6-4-
InChIKeyGHSZCZKOKHQWTJ-XQRVVYSFSA-N
MW380.45 g/mol
LogP1.84
Rot. Bonds6

About (Z)-N'-methyl-N-[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]but-2-enimidamide

(Z)-N'-methyl-N-[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]but-2-enimidamide (PubChem CID 156748132) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (Z)-N'-methyl-N-[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-N'-methyl-N-[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]but-2-enimidamide
PubChem CID156748132
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name(Z)-N'-methyl-N-[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]but-2-enimidamide
SMILESC=CC(=O)N1CC(CCn2c(=O)ccc3cnc(NC(/C=C\C)=N/C)nc32)C1
InChIInChI=1S/C20H24N6O2/c1-4-6-16(21-3)23-20-22-11-15-7-8-18(28)26(19(15)24-20)10-9-14-12-25(13-14)17(27)5-2/h4-8,11,14H,2,9-10,12-13H2,1,3H3,(H,21,22,23,24)/b6-4-
InChIKeyGHSZCZKOKHQWTJ-XQRVVYSFSA-N
XLogP1.84
TPSA92.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156748028
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
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-[4-[benzyl(methyl)amino]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511187
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
2-(3-piperidin-1-ylanilino)-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511050
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
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
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
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
3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid
CID 175410871
2-[4-(4-acetylpiperazin-1-yl)anilino]-8-[2-(4-prop-2-enoylpiperazin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 156511055

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-methyl-N-[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]but-2-enimidamide?
The IUPAC name of (Z)-N'-methyl-N-[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]but-2-enimidamide (CID 156748132) is (Z)-N'-methyl-N-[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]but-2-enimidamide.
What is the SMILES notation for (Z)-N'-methyl-N-[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]but-2-enimidamide?
The canonical SMILES for (Z)-N'-methyl-N-[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]but-2-enimidamide is C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(NC(/C=C\C)=N/C)nc32)C1.
What is the InChIKey of (Z)-N'-methyl-N-[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]but-2-enimidamide?
The InChIKey is GHSZCZKOKHQWTJ-XQRVVYSFSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-4-6-16(21-3)23-20-22-11-15-7-8-18(28)26(19(15)24-20)10-9-14-12-25(13-14)17(27)5-2/h4-8,11,14H,2,9-10,12-13H2,1,3H3,(H,21,22,23,24)/b6-4-.
What are the key properties of (Z)-N'-methyl-N-[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]but-2-enimidamide?
(Z)-N'-methyl-N-[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]but-2-enimidamide has a molecular weight of 380.45 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-methyl-N-[7-oxo-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-2-yl]but-2-enimidamide is sourced from PubChem (CID 156748132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).