4-(5-chlorothiophen-2-yl)-N-[1-[5-[(2E,4Z)-8-(dimethylamino)-5-ethenylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]ethenyl]-3-methylpyridin-2-amine

C30H33ClN6S — CID 145253306

About 4-(5-chlorothiophen-2-yl)-N-[1-[5-[(2E,4Z)-8-(dimethylamino)-5-ethenylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]ethenyl]-3-methylpyridin-2-amine

4-(5-chlorothiophen-2-yl)-N-[1-[5-[(2E,4Z)-8-(dimethylamino)-5-ethenylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]ethenyl]-3-methylpyridin-2-amine (PubChem CID 145253306) has the molecular formula C30H33ClN6S and a molecular weight of 545.16 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)-N-[1-[5-[(2E,4Z)-8-(dimethylamino)-5-ethenylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]ethenyl]-3-methylpyridin-2-amine.

Molecular Properties

• Compound Name: 4-(5-chlorothiophen-2-yl)-N-[1-[5-[(2E,4Z)-8-(dimethylamino)-5-ethenylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]ethenyl]-3-methylpyridin-2-amine
• PubChem CID: 145253306
• Molecular Formula: C30H33ClN6S
• Molecular Weight: 545.16 g/mol
• Exact Mass: 544.22
• IUPAC Name: 4-(5-chlorothiophen-2-yl)-N-[1-[5-[(2E,4Z)-8-(dimethylamino)-5-ethenylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]ethenyl]-3-methylpyridin-2-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(C(=C)Nc3nccc(-c4ccc(Cl)s4)c3C)c2n1)CCCN(C)C
• InChI: InChI=1S/C30H33ClN6S/c1-7-21(10-9-17-37(5)6)18-22(8-2)24-11-12-25-29(34-24)28(36-35-25)20(4)33-30-19(3)23(15-16-32-30)26-13-14-27(31)38-26/h7-8,11-16,18H,1,4,9-10,17H2,2-3,5-6H3,(H,32,33)(H,35,36)/b21-18+,22-8+
• InChIKey: GVFZVPRAJBSRJM-FHKQBGBBSA-N
• XLogP: 7.98
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.16
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[1-[5-[(2E,4Z)-8-(dimethylamino)-5-ethenylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]ethenyl]-3-methylpyridin-2-amine?

The IUPAC name of 4-(5-chlorothiophen-2-yl)-N-[1-[5-[(2E,4Z)-8-(dimethylamino)-5-ethenylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]ethenyl]-3-methylpyridin-2-amine (CID 145253306) is 4-(5-chlorothiophen-2-yl)-N-[1-[5-[(2E,4Z)-8-(dimethylamino)-5-ethenylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]ethenyl]-3-methylpyridin-2-amine.

What is the SMILES notation for 4-(5-chlorothiophen-2-yl)-N-[1-[5-[(2E,4Z)-8-(dimethylamino)-5-ethenylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]ethenyl]-3-methylpyridin-2-amine?

The canonical SMILES for 4-(5-chlorothiophen-2-yl)-N-[1-[5-[(2E,4Z)-8-(dimethylamino)-5-ethenylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]ethenyl]-3-methylpyridin-2-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(C(=C)Nc3nccc(-c4ccc(Cl)s4)c3C)c2n1)CCCN(C)C.

What is the InChIKey of 4-(5-chlorothiophen-2-yl)-N-[1-[5-[(2E,4Z)-8-(dimethylamino)-5-ethenylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]ethenyl]-3-methylpyridin-2-amine?

The InChIKey is GVFZVPRAJBSRJM-FHKQBGBBSA-N. The full InChI is InChI=1S/C30H33ClN6S/c1-7-21(10-9-17-37(5)6)18-22(8-2)24-11-12-25-29(34-24)28(36-35-25)20(4)33-30-19(3)23(15-16-32-30)26-13-14-27(31)38-26/h7-8,11-16,18H,1,4,9-10,17H2,2-3,5-6H3,(H,32,33)(H,35,36)/b21-18+,22-8+.

What are the key properties of 4-(5-chlorothiophen-2-yl)-N-[1-[5-[(2E,4Z)-8-(dimethylamino)-5-ethenylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]ethenyl]-3-methylpyridin-2-amine?

4-(5-chlorothiophen-2-yl)-N-[1-[5-[(2E,4Z)-8-(dimethylamino)-5-ethenylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]ethenyl]-3-methylpyridin-2-amine has a molecular weight of 545.16 g/mol, XLogP of 7.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chlorothiophen-2-yl)-N-[1-[5-[(2E,4Z)-8-(dimethylamino)-5-ethenylocta-2,4-dien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]ethenyl]-3-methylpyridin-2-amine is sourced from PubChem (CID 145253306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).