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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-b]pyridine

C57H56N12S2 — CID 145248534

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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 145248534) 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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 145248534
• 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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-b]pyridine
• SMILES: C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5ccc(C)s5)nccc4[nH]3)c2c1)NC(=C)CC(C)C.CC.Cc1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cnccc6C)cc45)cc23)s1
• InChI: InChI=1S/C31H32N6S.C24H18N6S.C2H6/c1-7-21(14-23(8-2)34-19(5)13-18(3)4)22-15-25-29(36-37-31(25)33-17-22)27-16-24-26(35-27)11-12-32-30(24)28-10-9-20(6)38-28;1-13-5-7-25-12-18(13)15-9-17-22(29-30-24(17)27-11-15)20-10-16-19(28-20)6-8-26-23(16)21-4-3-14(2)31-21;1-2/h7-12,14-18,34-35H,2,5,13H2,1,3-4,6H3,(H,33,36,37);3-12,28H,1-2H3,(H,27,29,30);1-2H3/b21-7+,23-14+
• InChIKey: YUXNJNHHJOQDRH-GNPUHPKPSA-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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-b]pyridine (CID 145248534) 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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-b]pyridine is C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5ccc(C)s5)nccc4[nH]3)c2c1)NC(=C)CC(C)C.CC.Cc1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cnccc6C)cc45)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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-b]pyridine?

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

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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-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]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 145248534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).