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

C27H39Cl2N7O2 — CID 57396053

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

3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide (PubChem CID 57396053) has the molecular formula C27H39Cl2N7O2 and a molecular weight of 564.56 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide
• PubChem CID: 57396053
• Molecular Formula: C27H39Cl2N7O2
• Molecular Weight: 564.56 g/mol
• Exact Mass: 563.25
• IUPAC Name: 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)NCC(C)(C)O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C27H39Cl2N7O2/c1-4-20-16-35(25-23(29)32-22(24(30)33-25)26(37)31-17-27(2,3)38)13-14-36(20)21-9-11-34(12-10-21)15-18-5-7-19(28)8-6-18/h5-8,20-21,38H,4,9-17H2,1-3H3,(H2,30,33)(H,31,37)/t20-/m0/s1
• InChIKey: QXABCHJJGKMFJB-FQEVSTJZSA-N
• XLogP: 3.43
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide (CID 57396053) is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide.

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

The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCC(C)(C)O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.

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

The InChIKey is QXABCHJJGKMFJB-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H39Cl2N7O2/c1-4-20-16-35(25-23(29)32-22(24(30)33-25)26(37)31-17-27(2,3)38)13-14-36(20)21-9-11-34(12-10-21)15-18-5-7-19(28)8-6-18/h5-8,20-21,38H,4,9-17H2,1-3H3,(H2,30,33)(H,31,37)/t20-/m0/s1.

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

3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide has a molecular weight of 564.56 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyrazine-2-carboxamide is sourced from PubChem (CID 57396053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).