5-[(3S)-4-[1-[(2-acetamido-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-amino-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide

C27H38Cl2N8O3 — CID 88978215

About 5-[(3S)-4-[1-[(2-acetamido-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-amino-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide

5-[(3S)-4-[1-[(2-acetamido-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-amino-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide (PubChem CID 88978215) has the molecular formula C27H38Cl2N8O3 and a molecular weight of 593.56 g/mol. Its IUPAC name is 5-[(3S)-4-[1-[(2-acetamido-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-amino-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-4-[1-[(2-acetamido-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-amino-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide
• PubChem CID: 88978215
• Molecular Formula: C27H38Cl2N8O3
• Molecular Weight: 593.56 g/mol
• Exact Mass: 592.24
• IUPAC Name: 5-[(3S)-4-[1-[(2-acetamido-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-amino-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2NC(C)=O)CC1
• InChI: InChI=1S/C27H38Cl2N8O3/c1-3-20-16-36(26-24(29)33-23(25(30)34-26)27(40)31-8-13-38)11-12-37(20)21-6-9-35(10-7-21)15-18-4-5-19(28)14-22(18)32-17(2)39/h4-5,14,20-21,38H,3,6-13,15-16H2,1-2H3,(H2,30,34)(H,31,40)(H,32,39)/t20-/m0/s1
• InChIKey: WUQDXHKLYQXMNL-FQEVSTJZSA-N
• XLogP: 2.61
• TPSA: 139.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.56
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[1-[(2-acetamido-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-amino-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

The IUPAC name of 5-[(3S)-4-[1-[(2-acetamido-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-amino-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide (CID 88978215) is 5-[(3S)-4-[1-[(2-acetamido-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-amino-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

What is the SMILES notation for 5-[(3S)-4-[1-[(2-acetamido-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-amino-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

The canonical SMILES for 5-[(3S)-4-[1-[(2-acetamido-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-amino-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2NC(C)=O)CC1.

What is the InChIKey of 5-[(3S)-4-[1-[(2-acetamido-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-amino-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

The InChIKey is WUQDXHKLYQXMNL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H38Cl2N8O3/c1-3-20-16-36(26-24(29)33-23(25(30)34-26)27(40)31-8-13-38)11-12-37(20)21-6-9-35(10-7-21)15-18-4-5-19(28)14-22(18)32-17(2)39/h4-5,14,20-21,38H,3,6-13,15-16H2,1-2H3,(H2,30,34)(H,31,40)(H,32,39)/t20-/m0/s1.

What are the key properties of 5-[(3S)-4-[1-[(2-acetamido-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-amino-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

5-[(3S)-4-[1-[(2-acetamido-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-amino-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide has a molecular weight of 593.56 g/mol, XLogP of 2.61, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-4-[1-[(2-acetamido-4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-amino-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 88978215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).