6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]-N-[1-[5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine

C31H38N6S — CID 144929318

About 6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]-N-[1-[5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine

6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]-N-[1-[5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine (PubChem CID 144929318) has the molecular formula C31H38N6S and a molecular weight of 526.75 g/mol. Its IUPAC name is 6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]-N-[1-[5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine.

Molecular Properties

• Compound Name: 6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]-N-[1-[5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine
• PubChem CID: 144929318
• Molecular Formula: C31H38N6S
• Molecular Weight: 526.75 g/mol
• Exact Mass: 526.29
• IUPAC Name: 6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]-N-[1-[5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine
• SMILES: C=C(Nc1ccc(S(=C)(=C)C(C)C)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(C)CC4)c3)cc12
• InChI: InChI=1S/C31H38N6S/c1-21(2)38(5,6)30-10-8-27(19-33-30)34-23(4)31-28-16-25(7-9-29(28)35-36-31)26-15-24(17-32-18-26)20-37-13-11-22(3)12-14-37/h7-10,15-19,21-22,34H,4-6,11-14,20H2,1-3H3,(H,35,36)
• InChIKey: MFUMMOVRTALMEW-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 69.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.75
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]-N-[1-[5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine?

The IUPAC name of 6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]-N-[1-[5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine (CID 144929318) is 6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]-N-[1-[5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine.

What is the SMILES notation for 6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]-N-[1-[5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine?

The canonical SMILES for 6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]-N-[1-[5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine is C=C(Nc1ccc(S(=C)(=C)C(C)C)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(C)CC4)c3)cc12.

What is the InChIKey of 6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]-N-[1-[5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine?

The InChIKey is MFUMMOVRTALMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6S/c1-21(2)38(5,6)30-10-8-27(19-33-30)34-23(4)31-28-16-25(7-9-29(28)35-36-31)26-15-24(17-32-18-26)20-37-13-11-22(3)12-14-37/h7-10,15-19,21-22,34H,4-6,11-14,20H2,1-3H3,(H,35,36).

What are the key properties of 6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]-N-[1-[5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine?

6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]-N-[1-[5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine has a molecular weight of 526.75 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]-N-[1-[5-[5-[(4-methylpiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-3-amine is sourced from PubChem (CID 144929318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).