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

C27H39ClN8O3 — CID 88978196

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

3-amino-5-[(3S)-4-[1-[(2-carbamoyl-4-methylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide (PubChem CID 88978196) has the molecular formula C27H39ClN8O3 and a molecular weight of 559.12 g/mol. Its IUPAC name is 3-amino-5-[(3S)-4-[1-[(2-carbamoyl-4-methylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-5-[(3S)-4-[1-[(2-carbamoyl-4-methylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide
• PubChem CID: 88978196
• Molecular Formula: C27H39ClN8O3
• Molecular Weight: 559.12 g/mol
• Exact Mass: 558.28
• IUPAC Name: 3-amino-5-[(3S)-4-[1-[(2-carbamoyl-4-methylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(C)cc2C(N)=O)CC1
• InChI: InChI=1S/C27H39ClN8O3/c1-3-19-16-35(26-23(28)32-22(24(29)33-26)27(39)31-8-13-37)11-12-36(19)20-6-9-34(10-7-20)15-18-5-4-17(2)14-21(18)25(30)38/h4-5,14,19-20,37H,3,6-13,15-16H2,1-2H3,(H2,29,33)(H2,30,38)(H,31,39)/t19-/m0/s1
• InChIKey: NFWRDLUGTTZORK-IBGZPJMESA-N
• XLogP: 1.41
• TPSA: 153.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.12
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-amino-5-[(3S)-4-[1-[(2-carbamoyl-4-methylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide (CID 88978196) is 3-amino-5-[(3S)-4-[1-[(2-carbamoyl-4-methylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

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

The canonical SMILES for 3-amino-5-[(3S)-4-[1-[(2-carbamoyl-4-methylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(C)cc2C(N)=O)CC1.

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

The InChIKey is NFWRDLUGTTZORK-IBGZPJMESA-N. The full InChI is InChI=1S/C27H39ClN8O3/c1-3-19-16-35(26-23(28)32-22(24(29)33-26)27(39)31-8-13-37)11-12-36(19)20-6-9-34(10-7-20)15-18-5-4-17(2)14-21(18)25(30)38/h4-5,14,19-20,37H,3,6-13,15-16H2,1-2H3,(H2,29,33)(H2,30,38)(H,31,39)/t19-/m0/s1.

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

3-amino-5-[(3S)-4-[1-[(2-carbamoyl-4-methylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide has a molecular weight of 559.12 g/mol, XLogP of 1.41, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[(3S)-4-[1-[(2-carbamoyl-4-methylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 88978196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).