3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-(cyanomethyl)benzoyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

C28H36Cl2N8O3 — CID 163448946

About 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-(cyanomethyl)benzoyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-(cyanomethyl)benzoyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (PubChem CID 163448946) has the molecular formula C28H36Cl2N8O3 and a molecular weight of 603.56 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-(cyanomethyl)benzoyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-(cyanomethyl)benzoyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
• PubChem CID: 163448946
• Molecular Formula: C28H36Cl2N8O3
• Molecular Weight: 603.56 g/mol
• Exact Mass: 602.23
• IUPAC Name: 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-(cyanomethyl)benzoyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
• SMILES: CCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2CC#N)CC1
• InChI: InChI=1S/C28H36Cl2N8O3/c1-2-3-21-17-37(26-24(30)34-23(25(32)35-26)27(40)33-10-15-39)13-14-38(21)20-7-11-36(12-8-20)28(41)22-5-4-19(29)16-18(22)6-9-31/h4-5,16,20-21,39H,2-3,6-8,10-15,17H2,1H3,(H2,32,35)(H,33,40)/t21-/m0/s1
• InChIKey: BEYGIVVRIFARGL-NRFANRHFSA-N
• XLogP: 2.75
• TPSA: 151.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.56
LogP ≤ 5	2.75
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)-4-[1-[4-chloro-2-(cyanomethyl)benzoyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-(cyanomethyl)benzoyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (CID 163448946) is 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-(cyanomethyl)benzoyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-(cyanomethyl)benzoyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-(cyanomethyl)benzoyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is CCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2CC#N)CC1.

What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-(cyanomethyl)benzoyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

The InChIKey is BEYGIVVRIFARGL-NRFANRHFSA-N. The full InChI is InChI=1S/C28H36Cl2N8O3/c1-2-3-21-17-37(26-24(30)34-23(25(32)35-26)27(40)33-10-15-39)13-14-38(21)20-7-11-36(12-8-20)28(41)22-5-4-19(29)16-18(22)6-9-31/h4-5,16,20-21,39H,2-3,6-8,10-15,17H2,1H3,(H2,32,35)(H,33,40)/t21-/m0/s1.

What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-(cyanomethyl)benzoyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

3-amino-6-chloro-5-[(3S)-4-[1-[4-chloro-2-(cyanomethyl)benzoyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide has a molecular weight of 603.56 g/mol, XLogP of 2.75, 9 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)-4-[1-[4-chloro-2-(cyanomethyl)benzoyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 163448946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).