(3E,5E)-N,N-dimethyl-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

C27H26N6S — CID 145248326

About (3E,5E)-N,N-dimethyl-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

(3E,5E)-N,N-dimethyl-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 (PubChem CID 145248326) has the molecular formula C27H26N6S and a molecular weight of 466.61 g/mol. Its IUPAC name is (3E,5E)-N,N-dimethyl-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.

Molecular Properties

• Compound Name: (3E,5E)-N,N-dimethyl-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
• PubChem CID: 145248326
• Molecular Formula: C27H26N6S
• Molecular Weight: 466.61 g/mol
• Exact Mass: 466.19
• IUPAC Name: (3E,5E)-N,N-dimethyl-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
• SMILES: C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5ccc(C)s5)nccc4[nH]3)c2c1)N(C)C
• InChI: InChI=1S/C27H26N6S/c1-6-17(12-19(7-2)33(4)5)18-13-21-25(31-32-27(21)29-15-18)23-14-20-22(30-23)10-11-28-26(20)24-9-8-16(3)34-24/h6-15,30H,2H2,1,3-5H3,(H,29,31,32)/b17-6+,19-12+
• InChIKey: RGUBYBHAZXLIQS-IYZOSDGBSA-N
• XLogP: 6.57
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.61
LogP ≤ 5	6.57
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 (3E,5E)-N,N-dimethyl-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?

The IUPAC name of (3E,5E)-N,N-dimethyl-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 (CID 145248326) is (3E,5E)-N,N-dimethyl-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.

What is the SMILES notation for (3E,5E)-N,N-dimethyl-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?

The canonical SMILES for (3E,5E)-N,N-dimethyl-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 is C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5ccc(C)s5)nccc4[nH]3)c2c1)N(C)C.

What is the InChIKey of (3E,5E)-N,N-dimethyl-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?

The InChIKey is RGUBYBHAZXLIQS-IYZOSDGBSA-N. The full InChI is InChI=1S/C27H26N6S/c1-6-17(12-19(7-2)33(4)5)18-13-21-25(31-32-27(21)29-15-18)23-14-20-22(30-23)10-11-28-26(20)24-9-8-16(3)34-24/h6-15,30H,2H2,1,3-5H3,(H,29,31,32)/b17-6+,19-12+.

What are the key properties of (3E,5E)-N,N-dimethyl-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?

(3E,5E)-N,N-dimethyl-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 has a molecular weight of 466.61 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N,N-dimethyl-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 is sourced from PubChem (CID 145248326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).