3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenyl-5-(thietan-3-ylamino)pyrazine-2-carboxamide

C30H38N8OS — CID 168769194

About 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenyl-5-(thietan-3-ylamino)pyrazine-2-carboxamide

3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenyl-5-(thietan-3-ylamino)pyrazine-2-carboxamide (PubChem CID 168769194) has the molecular formula C30H38N8OS and a molecular weight of 558.76 g/mol. Its IUPAC name is 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenyl-5-(thietan-3-ylamino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenyl-5-(thietan-3-ylamino)pyrazine-2-carboxamide
• PubChem CID: 168769194
• Molecular Formula: C30H38N8OS
• Molecular Weight: 558.76 g/mol
• Exact Mass: 558.29
• IUPAC Name: 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenyl-5-(thietan-3-ylamino)pyrazine-2-carboxamide
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4nc(NC5CSC5)c(-c5ccccc5)nc4C(N)=O)cc3)CC2)CC1
• InChI: InChI=1S/C30H38N8OS/c1-36-15-17-38(18-16-36)25-11-13-37(14-12-25)24-9-7-22(8-10-24)32-30-27(28(31)39)34-26(21-5-3-2-4-6-21)29(35-30)33-23-19-40-20-23/h2-10,23,25H,11-20H2,1H3,(H2,31,39)(H2,32,33,35)
• InChIKey: KLNAQZPCSSZKNO-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 102.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.76
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
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 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenyl-5-(thietan-3-ylamino)pyrazine-2-carboxamide?

The IUPAC name of 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenyl-5-(thietan-3-ylamino)pyrazine-2-carboxamide (CID 168769194) is 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenyl-5-(thietan-3-ylamino)pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenyl-5-(thietan-3-ylamino)pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenyl-5-(thietan-3-ylamino)pyrazine-2-carboxamide is CN1CCN(C2CCN(c3ccc(Nc4nc(NC5CSC5)c(-c5ccccc5)nc4C(N)=O)cc3)CC2)CC1.

What is the InChIKey of 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenyl-5-(thietan-3-ylamino)pyrazine-2-carboxamide?

The InChIKey is KLNAQZPCSSZKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8OS/c1-36-15-17-38(18-16-36)25-11-13-37(14-12-25)24-9-7-22(8-10-24)32-30-27(28(31)39)34-26(21-5-3-2-4-6-21)29(35-30)33-23-19-40-20-23/h2-10,23,25H,11-20H2,1H3,(H2,31,39)(H2,32,33,35).

What are the key properties of 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenyl-5-(thietan-3-ylamino)pyrazine-2-carboxamide?

3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenyl-5-(thietan-3-ylamino)pyrazine-2-carboxamide has a molecular weight of 558.76 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-phenyl-5-(thietan-3-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 168769194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).