(3E,5E)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine

C30H30N6S — CID 145254449

About (3E,5E)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine

(3E,5E)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine (PubChem CID 145254449) has the molecular formula C30H30N6S and a molecular weight of 506.68 g/mol. Its IUPAC name is (3E,5E)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
• PubChem CID: 145254449
• Molecular Formula: C30H30N6S
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.23
• IUPAC Name: (3E,5E)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(C)s5)cncc4[nH]3)c2n1)NC(=C)CCC
• InChI: InChI=1S/C30H30N6S/c1-6-9-18(4)32-21(8-3)14-20(7-2)24-11-12-25-29(34-24)30(36-35-25)26-15-22-23(16-31-17-27(22)33-26)28-13-10-19(5)37-28/h7-8,10-17,32-33H,3-4,6,9H2,1-2,5H3,(H,35,36)/b20-7+,21-14+
• InChIKey: GFRVFQIQEOANGI-PCXLMVEFSA-N
• XLogP: 7.91
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine (CID 145254449) is (3E,5E)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccc(C)s5)cncc4[nH]3)c2n1)NC(=C)CCC.

What is the InChIKey of (3E,5E)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

The InChIKey is GFRVFQIQEOANGI-PCXLMVEFSA-N. The full InChI is InChI=1S/C30H30N6S/c1-6-9-18(4)32-21(8-3)14-20(7-2)24-11-12-25-29(34-24)30(36-35-25)26-15-22-23(16-31-17-27(22)33-26)28-13-10-19(5)37-28/h7-8,10-17,32-33H,3-4,6,9H2,1-2,5H3,(H,35,36)/b20-7+,21-14+.

What are the key properties of (3E,5E)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine?

(3E,5E)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine has a molecular weight of 506.68 g/mol, XLogP of 7.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-5-[3-[4-(5-methylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-pent-1-en-2-ylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145254449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).