N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide

C25H23N9O — CID 166862949

About N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide

N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide (PubChem CID 166862949) has the molecular formula C25H23N9O and a molecular weight of 465.52 g/mol. Its IUPAC name is N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 166862949
• Molecular Formula: C25H23N9O
• Molecular Weight: 465.52 g/mol
• Exact Mass: 465.20
• IUPAC Name: N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide
• SMILES: C/C(N)=C/C(=C\N)NC(=O)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1
• InChI: InChI=1S/C25H23N9O/c1-14(27)8-19(12-26)31-25(35)22-10-15-2-3-16(11-21(15)32-22)24-28-7-6-23(33-24)30-18-4-5-20-17(9-18)13-29-34-20/h2-13,32H,26-27H2,1H3,(H,29,34)(H,31,35)(H,28,30,33)/b14-8-,19-12+
• InChIKey: BEMPAMMSGPINAK-KBUFWVECSA-N
• XLogP: 3.64
• TPSA: 163.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.52
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide (CID 166862949) is N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide is C/C(N)=C/C(=C\N)NC(=O)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1.

What is the InChIKey of N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide?

The InChIKey is BEMPAMMSGPINAK-KBUFWVECSA-N. The full InChI is InChI=1S/C25H23N9O/c1-14(27)8-19(12-26)31-25(35)22-10-15-2-3-16(11-21(15)32-22)24-28-7-6-23(33-24)30-18-4-5-20-17(9-18)13-29-34-20/h2-13,32H,26-27H2,1H3,(H,29,34)(H,31,35)(H,28,30,33)/b14-8-,19-12+.

What are the key properties of N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide?

N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide has a molecular weight of 465.52 g/mol, XLogP of 3.64, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3Z)-1,4-diaminopenta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 166862949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).