3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(2-methoxy-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

C27H38ClN7O4 — CID 88978327

About 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(2-methoxy-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(2-methoxy-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (PubChem CID 88978327) has the molecular formula C27H38ClN7O4 and a molecular weight of 560.10 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(2-methoxy-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(2-methoxy-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
• PubChem CID: 88978327
• Molecular Formula: C27H38ClN7O4
• Molecular Weight: 560.10 g/mol
• Exact Mass: 559.27
• IUPAC Name: 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(2-methoxy-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(C)cc2OC)CC1
• InChI: InChI=1S/C27H38ClN7O4/c1-4-18-16-34(25-23(28)31-22(24(29)32-25)26(37)30-9-14-36)12-13-35(18)19-7-10-33(11-8-19)27(38)20-6-5-17(2)15-21(20)39-3/h5-6,15,18-19,36H,4,7-14,16H2,1-3H3,(H2,29,32)(H,30,37)/t18-/m0/s1
• InChIKey: JRAHVWSWEXCCPL-SFHVURJKSA-N
• XLogP: 1.96
• TPSA: 137.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.10
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(2-methoxy-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (CID 88978327) is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(2-methoxy-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

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

The canonical SMILES for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(2-methoxy-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(C)cc2OC)CC1.

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

The InChIKey is JRAHVWSWEXCCPL-SFHVURJKSA-N. The full InChI is InChI=1S/C27H38ClN7O4/c1-4-18-16-34(25-23(28)31-22(24(29)32-25)26(37)30-9-14-36)12-13-35(18)19-7-10-33(11-8-19)27(38)20-6-5-17(2)15-21(20)39-3/h5-6,15,18-19,36H,4,7-14,16H2,1-3H3,(H2,29,32)(H,30,37)/t18-/m0/s1.

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

3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(2-methoxy-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide has a molecular weight of 560.10 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-(2-methoxy-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 88978327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).