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

C24H34Cl2N8O2 — CID 88976353

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

3-amino-6-chloro-5-[(3S)-4-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (PubChem CID 88976353) has the molecular formula C24H34Cl2N8O2 and a molecular weight of 537.50 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-chloro-5-[(3S)-4-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
• PubChem CID: 88976353
• Molecular Formula: C24H34Cl2N8O2
• Molecular Weight: 537.50 g/mol
• Exact Mass: 536.22
• IUPAC Name: 3-amino-6-chloro-5-[(3S)-4-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)nc2)CC1
• InChI: InChI=1S/C24H34Cl2N8O2/c1-2-17-15-33(23-21(26)30-20(22(27)31-23)24(36)28-7-12-35)10-11-34(17)18-5-8-32(9-6-18)14-16-3-4-19(25)29-13-16/h3-4,13,17-18,35H,2,5-12,14-15H2,1H3,(H2,27,31)(H,28,36)/t17-/m0/s1
• InChIKey: DSMLRMRKMQGEGL-KRWDZBQOSA-N
• XLogP: 2.05
• TPSA: 123.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.50
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (CID 88976353) is 3-amino-6-chloro-5-[(3S)-4-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

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

The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)nc2)CC1.

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

The InChIKey is DSMLRMRKMQGEGL-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H34Cl2N8O2/c1-2-17-15-33(23-21(26)30-20(22(27)31-23)24(36)28-7-12-35)10-11-34(17)18-5-8-32(9-6-18)14-16-3-4-19(25)29-13-16/h3-4,13,17-18,35H,2,5-12,14-15H2,1H3,(H2,27,31)(H,28,36)/t17-/m0/s1.

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

3-amino-6-chloro-5-[(3S)-4-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide has a molecular weight of 537.50 g/mol, XLogP of 2.05, 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)-4-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 88976353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).