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

About 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

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 (PubChem CID 168930440) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	168930440
Molecular Formula	C27H28N8O2
Molecular Weight	496.58 g/mol
Exact Mass	496.23
IUPAC Name	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
SMILES	CNC(=O)c1cc(C(/C=C(\N)c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)cnc2C)=C/N)ccn1
InChI	InChI=1S/C27H28N8O2/c1-16-21(22(30)9-19(13-28)17-5-7-32-23(10-17)26(37)31-4)12-20(14-34-16)35-25(36)18-6-8-33-24(11-18)27(2,3)15-29/h5-14H,28,30H2,1-4H3,(H,31,37)(H,35,36)/b19-13+,22-9-
InChIKey	POLDJKUNRUOMGG-AZQFTBMGSA-N
XLogP	2.89
TPSA	172.70 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CNC(=O)c1cc(C(/C=C(\N)c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)cnc2C)=C/N)ccn1.

What is the InChIKey of 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?

The InChIKey is POLDJKUNRUOMGG-AZQFTBMGSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-16-21(22(30)9-19(13-28)17-5-7-32-23(10-17)26(37)31-4)12-20(14-34-16)35-25(36)18-6-8-33-24(11-18)27(2,3)15-29/h5-14H,28,30H2,1-4H3,(H,31,37)(H,35,36)/b19-13+,22-9-.

What are the key properties of 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?

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 has a molecular weight of 496.58 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 168930440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).