3-amino-6-chloro-5-[(4-fluorophenyl)methylamino]-N-[N'-[[1-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide

C27H32ClFN8O — CID 167282643

About 3-amino-6-chloro-5-[(4-fluorophenyl)methylamino]-N-[N'-[[1-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide

3-amino-6-chloro-5-[(4-fluorophenyl)methylamino]-N-[N'-[[1-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 167282643) has the molecular formula C27H32ClFN8O and a molecular weight of 539.06 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(4-fluorophenyl)methylamino]-N-[N'-[[1-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-chloro-5-[(4-fluorophenyl)methylamino]-N-[N'-[[1-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 167282643
• Molecular Formula: C27H32ClFN8O
• Molecular Weight: 539.06 g/mol
• Exact Mass: 538.24
• IUPAC Name: 3-amino-6-chloro-5-[(4-fluorophenyl)methylamino]-N-[N'-[[1-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: N/C(=N\CC1CCN(CCc2ccccc2)CC1)NC(=O)c1nc(Cl)c(NCc2ccc(F)cc2)nc1N
• InChI: InChI=1S/C27H32ClFN8O/c28-23-25(32-16-19-6-8-21(29)9-7-19)35-24(30)22(34-23)26(38)36-27(31)33-17-20-11-14-37(15-12-20)13-10-18-4-2-1-3-5-18/h1-9,20H,10-17H2,(H3,30,32,35)(H3,31,33,36,38)
• InChIKey: NFNXAMZBBOVBMM-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 134.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.06
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(4-fluorophenyl)methylamino]-N-[N'-[[1-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-chloro-5-[(4-fluorophenyl)methylamino]-N-[N'-[[1-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide (CID 167282643) is 3-amino-6-chloro-5-[(4-fluorophenyl)methylamino]-N-[N'-[[1-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-chloro-5-[(4-fluorophenyl)methylamino]-N-[N'-[[1-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-chloro-5-[(4-fluorophenyl)methylamino]-N-[N'-[[1-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CC1CCN(CCc2ccccc2)CC1)NC(=O)c1nc(Cl)c(NCc2ccc(F)cc2)nc1N.

What is the InChIKey of 3-amino-6-chloro-5-[(4-fluorophenyl)methylamino]-N-[N'-[[1-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is NFNXAMZBBOVBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN8O/c28-23-25(32-16-19-6-8-21(29)9-7-19)35-24(30)22(34-23)26(38)36-27(31)33-17-20-11-14-37(15-12-20)13-10-18-4-2-1-3-5-18/h1-9,20H,10-17H2,(H3,30,32,35)(H3,31,33,36,38).

What are the key properties of 3-amino-6-chloro-5-[(4-fluorophenyl)methylamino]-N-[N'-[[1-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide?

3-amino-6-chloro-5-[(4-fluorophenyl)methylamino]-N-[N'-[[1-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 539.06 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-5-[(4-fluorophenyl)methylamino]-N-[N'-[[1-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 167282643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).