4-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide

C24H33N7O2 — CID 171622552

IUPAC4-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide
SMILESCC(/C=C\N)=C(/N)Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C24H33N7O2/c1-16(2)30-12-14-31(15-13-30)19-6-4-18(5-7-19)28-24(33)21-20(9-11-27-23(21)32)29-22(26)17(3)8-10-25/h4-11,16H,12-15,25-26H2,1-3H3,(H,28,33)(H2,27,29,32)/b10-8-,22-17+
InChIKeyJZNBDEBXDYPCLQ-LDVNPLAHSA-N
MW451.58 g/mol
LogP2.23
Rot. Bonds7

About 4-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide

4-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide (PubChem CID 171622552) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 4-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide
PubChem CID171622552
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name4-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide
SMILESCC(/C=C\N)=C(/N)Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C(C)C)CC2)cc1
InChIInChI=1S/C24H33N7O2/c1-16(2)30-12-14-31(15-13-30)19-6-4-18(5-7-19)28-24(33)21-20(9-11-27-23(21)32)29-22(26)17(3)8-10-25/h4-11,16H,12-15,25-26H2,1-3H3,(H,28,33)(H2,27,29,32)/b10-8-,22-17+
InChIKeyJZNBDEBXDYPCLQ-LDVNPLAHSA-N
XLogP2.23
TPSA132.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide with MolForge

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Related Compounds

4-[(6-chloro-4-methyl-3-pyridinyl)amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide
CID 171622694
4-amino-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 127030119
N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-oxo-4-(1H-pyrrolo[2,3-c]pyridin-4-ylamino)-1H-pyridine-3-carboxamide
CID 171622546
4-[[4-(dimethylamino)cyclohexyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622618
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-phenylpiperidin-4-yl)amino]-1H-pyridine-3-carboxamide
CID 171622753
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide
CID 171622477
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-phenyl-1H-pyridine-3-carboxamide
CID 110650851
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide
CID 171622534
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622693
4-[[4-(2-hydroxypropyl)-3-pyridinyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622491
3-methyl-5-propan-2-yl-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 110621004
N-[4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide
CID 171622737

Frequently Asked Questions

What is the IUPAC name of 4-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide?
The IUPAC name of 4-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide (CID 171622552) is 4-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for 4-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for 4-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide is CC(/C=C\N)=C(/N)Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(N2CCN(C(C)C)CC2)cc1.
What is the InChIKey of 4-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide?
The InChIKey is JZNBDEBXDYPCLQ-LDVNPLAHSA-N. The full InChI is InChI=1S/C24H33N7O2/c1-16(2)30-12-14-31(15-13-30)19-6-4-18(5-7-19)28-24(33)21-20(9-11-27-23(21)32)29-22(26)17(3)8-10-25/h4-11,16H,12-15,25-26H2,1-3H3,(H,28,33)(H2,27,29,32)/b10-8-,22-17+.
What are the key properties of 4-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide?
4-[[(1E,3Z)-1,4-diamino-2-methylbuta-1,3-dienyl]amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide has a molecular weight of 451.58 g/mol, XLogP of 2.23, 7 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-2-methylbuta-1,3-dienyl]amino]-2-oxo-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 171622552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).