(2E,4E)-2-ethenyl-N,N-dimethyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine

C27H26N6S — CID 145247182

About (2E,4E)-2-ethenyl-N,N-dimethyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine

(2E,4E)-2-ethenyl-N,N-dimethyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine (PubChem CID 145247182) has the molecular formula C27H26N6S and a molecular weight of 466.61 g/mol. Its IUPAC name is (2E,4E)-2-ethenyl-N,N-dimethyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E,4E)-2-ethenyl-N,N-dimethyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine
• PubChem CID: 145247182
• Molecular Formula: C27H26N6S
• Molecular Weight: 466.61 g/mol
• Exact Mass: 466.19
• IUPAC Name: (2E,4E)-2-ethenyl-N,N-dimethyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine
• SMILES: C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cccs5)cncc4[nH]3)c2c1)CN(C)C
• InChI: InChI=1S/C27H26N6S/c1-5-17(16-33(3)4)10-18(6-2)19-11-21-26(31-32-27(21)29-13-19)23-12-20-22(25-8-7-9-34-25)14-28-15-24(20)30-23/h5-15,30H,1,16H2,2-4H3,(H,29,31,32)/b17-10+,18-6+
• InChIKey: YGWFFMMUYNOCFA-KTNCZOKXSA-N
• XLogP: 6.31
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.61
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
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 (2E,4E)-2-ethenyl-N,N-dimethyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

The IUPAC name of (2E,4E)-2-ethenyl-N,N-dimethyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine (CID 145247182) is (2E,4E)-2-ethenyl-N,N-dimethyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine.

What is the SMILES notation for (2E,4E)-2-ethenyl-N,N-dimethyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

The canonical SMILES for (2E,4E)-2-ethenyl-N,N-dimethyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine is C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5cccs5)cncc4[nH]3)c2c1)CN(C)C.

What is the InChIKey of (2E,4E)-2-ethenyl-N,N-dimethyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

The InChIKey is YGWFFMMUYNOCFA-KTNCZOKXSA-N. The full InChI is InChI=1S/C27H26N6S/c1-5-17(16-33(3)4)10-18(6-2)19-11-21-26(31-32-27(21)29-13-19)23-12-20-22(25-8-7-9-34-25)14-28-15-24(20)30-23/h5-15,30H,1,16H2,2-4H3,(H,29,31,32)/b17-10+,18-6+.

What are the key properties of (2E,4E)-2-ethenyl-N,N-dimethyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

(2E,4E)-2-ethenyl-N,N-dimethyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine has a molecular weight of 466.61 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-2-ethenyl-N,N-dimethyl-4-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine is sourced from PubChem (CID 145247182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).