3-amino-6-chloro-N-(2-cyanoethyl)-5-[(3S)-3-ethyl-4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide

C28H35ClN8O — CID 88978274

About 3-amino-6-chloro-N-(2-cyanoethyl)-5-[(3S)-3-ethyl-4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide

3-amino-6-chloro-N-(2-cyanoethyl)-5-[(3S)-3-ethyl-4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide (PubChem CID 88978274) has the molecular formula C28H35ClN8O and a molecular weight of 535.10 g/mol. Its IUPAC name is 3-amino-6-chloro-N-(2-cyanoethyl)-5-[(3S)-3-ethyl-4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-chloro-N-(2-cyanoethyl)-5-[(3S)-3-ethyl-4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 88978274
• Molecular Formula: C28H35ClN8O
• Molecular Weight: 535.10 g/mol
• Exact Mass: 534.26
• IUPAC Name: 3-amino-6-chloro-N-(2-cyanoethyl)-5-[(3S)-3-ethyl-4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide
• SMILES: C#Cc1ccc(CN2CCC(N3CCN(c4nc(N)c(C(=O)NCCC#N)nc4Cl)C[C@@H]3CC)CC2)cc1
• InChI: InChI=1S/C28H35ClN8O/c1-3-20-6-8-21(9-7-20)18-35-14-10-23(11-15-35)37-17-16-36(19-22(37)4-2)27-25(29)33-24(26(31)34-27)28(38)32-13-5-12-30/h1,6-9,22-23H,4-5,10-11,13-19H2,2H3,(H2,31,34)(H,32,38)/t22-/m0/s1
• InChIKey: SHYGRTZDYMVLIO-QFIPXVFZSA-N
• XLogP: 2.90
• TPSA: 114.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.10
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-N-(2-cyanoethyl)-5-[(3S)-3-ethyl-4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-chloro-N-(2-cyanoethyl)-5-[(3S)-3-ethyl-4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide (CID 88978274) is 3-amino-6-chloro-N-(2-cyanoethyl)-5-[(3S)-3-ethyl-4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-chloro-N-(2-cyanoethyl)-5-[(3S)-3-ethyl-4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-chloro-N-(2-cyanoethyl)-5-[(3S)-3-ethyl-4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide is C#Cc1ccc(CN2CCC(N3CCN(c4nc(N)c(C(=O)NCCC#N)nc4Cl)C[C@@H]3CC)CC2)cc1.

What is the InChIKey of 3-amino-6-chloro-N-(2-cyanoethyl)-5-[(3S)-3-ethyl-4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide?

The InChIKey is SHYGRTZDYMVLIO-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35ClN8O/c1-3-20-6-8-21(9-7-20)18-35-14-10-23(11-15-35)37-17-16-36(19-22(37)4-2)27-25(29)33-24(26(31)34-27)28(38)32-13-5-12-30/h1,6-9,22-23H,4-5,10-11,13-19H2,2H3,(H2,31,34)(H,32,38)/t22-/m0/s1.

What are the key properties of 3-amino-6-chloro-N-(2-cyanoethyl)-5-[(3S)-3-ethyl-4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide?

3-amino-6-chloro-N-(2-cyanoethyl)-5-[(3S)-3-ethyl-4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide has a molecular weight of 535.10 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-N-(2-cyanoethyl)-5-[(3S)-3-ethyl-4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 88978274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).