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

C26H25N9O — CID 137381639

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

N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)-5,6-dimethylpyrimidin-2-yl]-1H-indole-2-carboxamide (PubChem CID 137381639) has the molecular formula C26H25N9O and a molecular weight of 479.55 g/mol. Its IUPAC name is N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)-5,6-dimethylpyrimidin-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)-5,6-dimethylpyrimidin-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 137381639
• Molecular Formula: C26H25N9O
• Molecular Weight: 479.55 g/mol
• Exact Mass: 479.22
• IUPAC Name: N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)-5,6-dimethylpyrimidin-2-yl]-1H-indole-2-carboxamide
• SMILES: Cc1nc(-c2ccc3cc(C(=O)NC(/C=C\N)=C/N)[nH]c3c2)nc(Nc2ccc3[nH]ncc3c2)c1C
• InChI: InChI=1S/C26H25N9O/c1-14-15(2)30-25(34-24(14)31-19-5-6-21-18(9-19)13-29-35-21)17-4-3-16-10-23(33-22(16)11-17)26(36)32-20(12-28)7-8-27/h3-13,33H,27-28H2,1-2H3,(H,29,35)(H,32,36)(H,30,31,34)/b8-7-,20-12+
• InChIKey: ZNMQAEFZVKASKR-RJKTVVPHSA-N
• XLogP: 3.86
• TPSA: 163.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.55
LogP ≤ 5	3.86
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-diaminobuta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)-5,6-dimethylpyrimidin-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)-5,6-dimethylpyrimidin-2-yl]-1H-indole-2-carboxamide (CID 137381639) is N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)-5,6-dimethylpyrimidin-2-yl]-1H-indole-2-carboxamide.

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

The canonical SMILES for N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)-5,6-dimethylpyrimidin-2-yl]-1H-indole-2-carboxamide is Cc1nc(-c2ccc3cc(C(=O)NC(/C=C\N)=C/N)[nH]c3c2)nc(Nc2ccc3[nH]ncc3c2)c1C.

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

The InChIKey is ZNMQAEFZVKASKR-RJKTVVPHSA-N. The full InChI is InChI=1S/C26H25N9O/c1-14-15(2)30-25(34-24(14)31-19-5-6-21-18(9-19)13-29-35-21)17-4-3-16-10-23(33-22(16)11-17)26(36)32-20(12-28)7-8-27/h3-13,33H,27-28H2,1-2H3,(H,29,35)(H,32,36)(H,30,31,34)/b8-7-,20-12+.

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

N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)-5,6-dimethylpyrimidin-2-yl]-1H-indole-2-carboxamide has a molecular weight of 479.55 g/mol, XLogP of 3.86, 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-diaminobuta-1,3-dien-2-yl]-6-[4-(1H-indazol-5-ylamino)-5,6-dimethylpyrimidin-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 137381639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).