N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C29H35N7O2S — CID 67479003

About N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 67479003) has the molecular formula C29H35N7O2S and a molecular weight of 545.71 g/mol. Its IUPAC name is N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• PubChem CID: 67479003
• Molecular Formula: C29H35N7O2S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.26
• IUPAC Name: N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4nc5c(-c6ccc(S(C)(=O)=O)cc6)cccn5n4)cc3)CC2)CC1
• InChI: InChI=1S/C29H35N7O2S/c1-33-18-20-35(21-19-33)25-13-16-34(17-14-25)24-9-7-23(8-10-24)30-29-31-28-27(4-3-15-36(28)32-29)22-5-11-26(12-6-22)39(2,37)38/h3-12,15,25H,13-14,16-21H2,1-2H3,(H,30,32)
• InChIKey: ITNRXSYBGVLICN-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 86.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The IUPAC name of N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 67479003) is N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

What is the SMILES notation for N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The canonical SMILES for N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CN1CCN(C2CCN(c3ccc(Nc4nc5c(-c6ccc(S(C)(=O)=O)cc6)cccn5n4)cc3)CC2)CC1.

What is the InChIKey of N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The InChIKey is ITNRXSYBGVLICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2S/c1-33-18-20-35(21-19-33)25-13-16-34(17-14-25)24-9-7-23(8-10-24)30-29-31-28-27(4-3-15-36(28)32-29)22-5-11-26(12-6-22)39(2,37)38/h3-12,15,25H,13-14,16-21H2,1-2H3,(H,30,32).

What are the key properties of N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 545.71 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 67479003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).