ethane;(3E,5E)-N-(4-methylpent-1-en-2-yl)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;5-(4-methyl-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine

C57H56N12S2 — CID 145250987

About ethane;(3E,5E)-N-(4-methylpent-1-en-2-yl)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;5-(4-methyl-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine

ethane;(3E,5E)-N-(4-methylpent-1-en-2-yl)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;5-(4-methyl-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine (PubChem CID 145250987) has the molecular formula C57H56N12S2 and a molecular weight of 973.29 g/mol. Its IUPAC name is ethane;(3E,5E)-N-(4-methylpent-1-en-2-yl)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;5-(4-methyl-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

• Compound Name: ethane;(3E,5E)-N-(4-methylpent-1-en-2-yl)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;5-(4-methyl-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine
• PubChem CID: 145250987
• Molecular Formula: C57H56N12S2
• Molecular Weight: 973.29 g/mol
• Exact Mass: 972.42
• IUPAC Name: ethane;(3E,5E)-N-(4-methylpent-1-en-2-yl)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;5-(4-methyl-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(C)s5)nccc4[nH]3)c2n1)NC(=C)CC(C)C.CC.Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cnccc6C)nc45)cc23)s1
• InChI: InChI=1S/C31H32N6S.C24H18N6S.C2H6/c1-7-21(16-22(8-2)33-19(5)15-18(3)4)24-10-11-26-30(35-24)31(37-36-26)27-17-23-25(34-27)13-14-32-29(23)28-12-9-20(6)38-28;1-13-7-9-25-12-16(13)17-4-5-19-23(28-17)24(30-29-19)20-11-15-18(27-20)8-10-26-22(15)21-6-3-14(2)31-21;1-2/h7-14,16-18,33-34H,2,5,15H2,1,3-4,6H3,(H,36,37);3-12,27H,1-2H3,(H,29,30);1-2H3/b21-7+,22-16+
• InChIKey: ZROXYWVQZGTKJO-HURIZJBNSA-N
• XLogP: 15.10
• TPSA: 165.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.29
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5E)-N-(4-methylpent-1-en-2-yl)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;5-(4-methyl-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine?

The IUPAC name of ethane;(3E,5E)-N-(4-methylpent-1-en-2-yl)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;5-(4-methyl-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine (CID 145250987) is ethane;(3E,5E)-N-(4-methylpent-1-en-2-yl)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;5-(4-methyl-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine.

What is the SMILES notation for ethane;(3E,5E)-N-(4-methylpent-1-en-2-yl)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;5-(4-methyl-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine?

The canonical SMILES for ethane;(3E,5E)-N-(4-methylpent-1-en-2-yl)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;5-(4-methyl-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(C)s5)nccc4[nH]3)c2n1)NC(=C)CC(C)C.CC.Cc1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cnccc6C)nc45)cc23)s1.

What is the InChIKey of ethane;(3E,5E)-N-(4-methylpent-1-en-2-yl)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;5-(4-methyl-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine?

The InChIKey is ZROXYWVQZGTKJO-HURIZJBNSA-N. The full InChI is InChI=1S/C31H32N6S.C24H18N6S.C2H6/c1-7-21(16-22(8-2)33-19(5)15-18(3)4)24-10-11-26-30(35-24)31(37-36-26)27-17-23-25(34-27)13-14-32-29(23)28-12-9-20(6)38-28;1-13-7-9-25-12-16(13)17-4-5-19-23(28-17)24(30-29-19)20-11-15-18(27-20)8-10-26-22(15)21-6-3-14(2)31-21;1-2/h7-14,16-18,33-34H,2,5,15H2,1,3-4,6H3,(H,36,37);3-12,27H,1-2H3,(H,29,30);1-2H3/b21-7+,22-16+;;.

What are the key properties of ethane;(3E,5E)-N-(4-methylpent-1-en-2-yl)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;5-(4-methyl-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine?

ethane;(3E,5E)-N-(4-methylpent-1-en-2-yl)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;5-(4-methyl-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 973.29 g/mol, XLogP of 15.10, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(3E,5E)-N-(4-methylpent-1-en-2-yl)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;5-(4-methyl-3-pyridinyl)-3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 145250987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).