4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol

C24H34N6O3 — CID 168928553

IUPAC4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol
SMILESCNC(=O)c1cc(C(/C=C(\N)c2cc(N3CCCC3)ccc2C)=C/N)ccn1.CO.NC=O
InChIInChI=1S/C22H27N5O.CH3NO.CH4O/c1-15-5-6-18(27-9-3-4-10-27)13-19(15)20(24)11-17(14-23)16-7-8-26-21(12-16)22(28)25-2;2-1-3;1-2/h5-8,11-14H,3-4,9-10,23-24H2,1-2H3,(H,25,28);1H,(H2,2,3);2H,1H3/b17-14+,20-11-;;
InChIKeySQZKKIRHALSFEK-CBRKVEKUSA-N
MW454.58 g/mol
LogP1.36
Rot. Bonds5

About 4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol

4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol (PubChem CID 168928553) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is 4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol.

Molecular Properties

Compound Name4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol
PubChem CID168928553
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC Name4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol
SMILESCNC(=O)c1cc(C(/C=C(\N)c2cc(N3CCCC3)ccc2C)=C/N)ccn1.CO.NC=O
InChIInChI=1S/C22H27N5O.CH3NO.CH4O/c1-15-5-6-18(27-9-3-4-10-27)13-19(15)20(24)11-17(14-23)16-7-8-26-21(12-16)22(28)25-2;2-1-3;1-2/h5-8,11-14H,3-4,9-10,23-24H2,1-2H3,(H,25,28);1H,(H2,2,3);2H,1H3/b17-14+,20-11-;;
InChIKeySQZKKIRHALSFEK-CBRKVEKUSA-N
XLogP1.36
TPSA160.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol with MolForge

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Related Compounds

4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-methoxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide
CID 168930652
4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-cyanopropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide
CID 168930440
N-[2-(dimethylamino)ethyl]-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 109203811
4-N-[2-(dimethylamino)ethyl]-2-N-(4-pyrrolidin-1-ylphenyl)pyridine-2,4-dicarboxamide
CID 109083518
N-[(2E,4E)-5-amino-4-[2-methyl-6-oxo-1-(pyridin-2-ylmethyl)-4-pyridinyl]-1-oxopenta-2,4-dien-2-yl]-4-piperidin-1-ylbenzamide
CID 90261329
4-(4-hydroxyiminopiperidin-1-yl)-N-methylpyridine-2-carboxamide
CID 43517734
4-(3-aminopyrrolidin-1-yl)-N-methylpyridine-2-carboxamide
CID 62067734
N-(4-piperidin-1-ylphenyl)-4-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 109080459
N-methyl-4-[3-(propylaminomethyl)piperidin-1-yl]pyridine-2-carboxamide
CID 63853891
2-N,6-N-dimethyl-4-piperidin-1-ylpyridine-2,6-dicarboxamide
CID 13235645
N-(4-acetamidophenyl)-4-pyrrolidin-1-ylpyridine-2-carboxamide
CID 109203936
4-(4-acetylpiperazin-1-yl)-N-(3,4-dimethylphenyl)pyridine-2-carboxamide
CID 109209202

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol?
The IUPAC name of 4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol (CID 168928553) is 4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol.
What is the SMILES notation for 4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol?
The canonical SMILES for 4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol is CNC(=O)c1cc(C(/C=C(\N)c2cc(N3CCCC3)ccc2C)=C/N)ccn1.CO.NC=O.
What is the InChIKey of 4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol?
The InChIKey is SQZKKIRHALSFEK-CBRKVEKUSA-N. The full InChI is InChI=1S/C22H27N5O.CH3NO.CH4O/c1-15-5-6-18(27-9-3-4-10-27)13-19(15)20(24)11-17(14-23)16-7-8-26-21(12-16)22(28)25-2;2-1-3;1-2/h5-8,11-14H,3-4,9-10,23-24H2,1-2H3,(H,25,28);1H,(H2,2,3);2H,1H3/b17-14+,20-11-;;.
What are the key properties of 4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol?
4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol has a molecular weight of 454.58 g/mol, XLogP of 1.36, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3Z)-1,4-diamino-4-(2-methyl-5-pyrrolidin-1-ylphenyl)buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide;formamide;methanol is sourced from PubChem (CID 168928553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).