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

C24H19FN8OS — CID 170368520

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

N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-4-fluoro-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 170368520) has the molecular formula C24H19FN8OS and a molecular weight of 486.54 g/mol. Its IUPAC name is N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-4-fluoro-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-4-fluoro-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 170368520
• Molecular Formula: C24H19FN8OS
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.14
• IUPAC Name: N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-4-fluoro-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: N/C=C\C(=C/N)NC(=O)c1cc2c(F)cc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2s1
• InChI: InChI=1S/C24H19FN8OS/c25-18-8-13(9-20-17(18)10-21(35-20)24(34)31-16(11-27)3-5-26)23-28-6-4-22(32-23)30-15-1-2-19-14(7-15)12-29-33-19/h1-12H,26-27H2,(H,29,33)(H,31,34)(H,28,30,32)/b5-3-,16-11+
• InChIKey: ZJCXXWASGNRCQJ-WFMCAJBGSA-N
• XLogP: 4.12
• TPSA: 147.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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]-4-fluoro-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-4-fluoro-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxamide (CID 170368520) is N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-4-fluoro-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-4-fluoro-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxamide is N/C=C\C(=C/N)NC(=O)c1cc2c(F)cc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2s1.

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

The InChIKey is ZJCXXWASGNRCQJ-WFMCAJBGSA-N. The full InChI is InChI=1S/C24H19FN8OS/c25-18-8-13(9-20-17(18)10-21(35-20)24(34)31-16(11-27)3-5-26)23-28-6-4-22(32-23)30-15-1-2-19-14(7-15)12-29-33-19/h1-12H,26-27H2,(H,29,33)(H,31,34)(H,28,30,32)/b5-3-,16-11+.

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

N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-4-fluoro-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 486.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]-4-fluoro-6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 170368520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).