N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-N-[(E)-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-2-(1-methylimidazol-2-yl)ethenyl]formamide

C23H27N7O2 — CID 145187372

IUPACN-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-N-[(E)-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-2-(1-methylimidazol-2-yl)ethenyl]formamide
SMILESC=CC(=C)Nc1cccc(CN(C=O)/C=C(/Nc2cn(C)nc2OC)c2nccn2C)c1
InChIInChI=1S/C23H27N7O2/c1-6-17(2)25-19-9-7-8-18(12-19)13-30(16-31)15-20(22-24-10-11-28(22)3)26-21-14-29(4)27-23(21)32-5/h6-12,14-16,25-26H,1-2,13H2,3-5H3/b20-15+
InChIKeyORJNSFQKWWJGRT-HMMYKYKNSA-N
MW433.52 g/mol
LogP3.34
Rot. Bonds11

About N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-N-[(E)-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-2-(1-methylimidazol-2-yl)ethenyl]formamide

N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-N-[(E)-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-2-(1-methylimidazol-2-yl)ethenyl]formamide (PubChem CID 145187372) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-N-[(E)-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-2-(1-methylimidazol-2-yl)ethenyl]formamide.

Molecular Properties

Compound NameN-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-N-[(E)-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-2-(1-methylimidazol-2-yl)ethenyl]formamide
PubChem CID145187372
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC NameN-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-N-[(E)-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-2-(1-methylimidazol-2-yl)ethenyl]formamide
SMILESC=CC(=C)Nc1cccc(CN(C=O)/C=C(/Nc2cn(C)nc2OC)c2nccn2C)c1
InChIInChI=1S/C23H27N7O2/c1-6-17(2)25-19-9-7-8-18(12-19)13-30(16-31)15-20(22-24-10-11-28(22)3)26-21-14-29(4)27-23(21)32-5/h6-12,14-16,25-26H,1-2,13H2,3-5H3/b20-15+
InChIKeyORJNSFQKWWJGRT-HMMYKYKNSA-N
XLogP3.34
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[3-(1-bicyclo[1.1.1]pentanyl)-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]prop-2-enamide;5-[3-(buta-1,3-dien-2-ylamino)phenyl]-3-ethyl-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]imidazo[4,5-c]pyridin-4-one;5-[3-(buta-1,3-dien-2-ylamino)phenyl]-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3H-imidazo[4,5-c]pyridin-4-one;5-[3-(buta-1,3-dien-2-ylamino)phenyl]-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-methylimidazo[4,5-c]pyridin-4-one;5-[3-(buta-1,3-dien-2-ylamino)phenyl]-7-[(3-methoxy-1-methylpyrazol-4-yl)amino]-3-propan-2-ylimidazo[4,5-c]pyridin-4-one
CID 159803412
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3-[(1-methylimidazole-2-carbonyl)amino]benzoic acid
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N-[3-(diethylaminomethyl)phenyl]imidazole-1-carboxamide
CID 81257020
3-methoxy-N,1-dimethyl-N-[2-(3-nitroanilino)-2-oxoethyl]pyrazole-4-carboxamide
CID 121092131
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CID 129452314
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CID 62876172
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Frequently Asked Questions

What is the IUPAC name of N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-N-[(E)-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-2-(1-methylimidazol-2-yl)ethenyl]formamide?
The IUPAC name of N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-N-[(E)-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-2-(1-methylimidazol-2-yl)ethenyl]formamide (CID 145187372) is N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-N-[(E)-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-2-(1-methylimidazol-2-yl)ethenyl]formamide.
What is the SMILES notation for N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-N-[(E)-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-2-(1-methylimidazol-2-yl)ethenyl]formamide?
The canonical SMILES for N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-N-[(E)-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-2-(1-methylimidazol-2-yl)ethenyl]formamide is C=CC(=C)Nc1cccc(CN(C=O)/C=C(/Nc2cn(C)nc2OC)c2nccn2C)c1.
What is the InChIKey of N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-N-[(E)-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-2-(1-methylimidazol-2-yl)ethenyl]formamide?
The InChIKey is ORJNSFQKWWJGRT-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-6-17(2)25-19-9-7-8-18(12-19)13-30(16-31)15-20(22-24-10-11-28(22)3)26-21-14-29(4)27-23(21)32-5/h6-12,14-16,25-26H,1-2,13H2,3-5H3/b20-15+.
What are the key properties of N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-N-[(E)-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-2-(1-methylimidazol-2-yl)ethenyl]formamide?
N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-N-[(E)-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-2-(1-methylimidazol-2-yl)ethenyl]formamide has a molecular weight of 433.52 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-N-[(E)-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-2-(1-methylimidazol-2-yl)ethenyl]formamide is sourced from PubChem (CID 145187372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).