3,5-diamino-6-chloro-N-[1-[3-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide

C24H31ClN8O3 — CID 137445607

About 3,5-diamino-6-chloro-N-[1-[3-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[1-[3-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide (PubChem CID 137445607) has the molecular formula C24H31ClN8O3 and a molecular weight of 515.02 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[1-[3-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[1-[3-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide
• PubChem CID: 137445607
• Molecular Formula: C24H31ClN8O3
• Molecular Weight: 515.02 g/mol
• Exact Mass: 514.22
• IUPAC Name: 3,5-diamino-6-chloro-N-[1-[3-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide
• SMILES: CN(CC#N)C(=O)COc1ccc(CCCN2CCCC(NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1
• InChI: InChI=1S/C24H31ClN8O3/c1-32(13-10-26)19(34)15-36-18-8-6-16(7-9-18)4-2-11-33-12-3-5-17(14-33)29-24(35)20-22(27)31-23(28)21(25)30-20/h6-9,17H,2-5,11-15H2,1H3,(H,29,35)(H4,27,28,31)
• InChIKey: GZSJBGZDCGGUPS-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 163.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.02
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[1-[3-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[1-[3-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide (CID 137445607) is 3,5-diamino-6-chloro-N-[1-[3-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[1-[3-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[1-[3-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide is CN(CC#N)C(=O)COc1ccc(CCCN2CCCC(NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.

What is the InChIKey of 3,5-diamino-6-chloro-N-[1-[3-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide?

The InChIKey is GZSJBGZDCGGUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN8O3/c1-32(13-10-26)19(34)15-36-18-8-6-16(7-9-18)4-2-11-33-12-3-5-17(14-33)29-24(35)20-22(27)31-23(28)21(25)30-20/h6-9,17H,2-5,11-15H2,1H3,(H,29,35)(H4,27,28,31).

What are the key properties of 3,5-diamino-6-chloro-N-[1-[3-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[1-[3-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide has a molecular weight of 515.02 g/mol, XLogP of 1.48, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[1-[3-[4-[2-[cyanomethyl(methyl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 137445607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).