3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide

C28H33ClN8O2 — CID 71555796

About 3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 71555796) has the molecular formula C28H33ClN8O2 and a molecular weight of 549.08 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 71555796
• Molecular Formula: C28H33ClN8O2
• Molecular Weight: 549.08 g/mol
• Exact Mass: 548.24
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: N/C(=N\CC1(CCc2ccccc2)CCN(C(=O)Cc2ccccc2)CC1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C28H33ClN8O2/c29-23-25(31)35-24(30)22(34-23)26(39)36-27(32)33-18-28(12-11-19-7-3-1-4-8-19)13-15-37(16-14-28)21(38)17-20-9-5-2-6-10-20/h1-10H,11-18H2,(H4,30,31,35)(H3,32,33,36,39)
• InChIKey: XZTZEMHAAGRGNE-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 165.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.08
LogP ≤ 5	2.82
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 3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide (CID 71555796) is 3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide.

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

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CC1(CCc2ccccc2)CCN(C(=O)Cc2ccccc2)CC1)NC(=O)c1nc(Cl)c(N)nc1N.

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

The InChIKey is XZTZEMHAAGRGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8O2/c29-23-25(31)35-24(30)22(34-23)26(39)36-27(32)33-18-28(12-11-19-7-3-1-4-8-19)13-15-37(16-14-28)21(38)17-20-9-5-2-6-10-20/h1-10H,11-18H2,(H4,30,31,35)(H3,32,33,36,39).

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

3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 549.08 g/mol, XLogP of 2.82, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[[1-(2-phenylacetyl)-4-(2-phenylethyl)piperidin-4-yl]methyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 71555796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).