2-[6-chloro-3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride

C22H27Cl3N8O2 — CID 22185121

About 2-[6-chloro-3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride

2-[6-chloro-3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride (PubChem CID 22185121) has the molecular formula C22H27Cl3N8O2 and a molecular weight of 541.87 g/mol. Its IUPAC name is 2-[6-chloro-3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[6-chloro-3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride
• PubChem CID: 22185121
• Molecular Formula: C22H27Cl3N8O2
• Molecular Weight: 541.87 g/mol
• Exact Mass: 540.13
• IUPAC Name: 2-[6-chloro-3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride
• SMILES: Cl.O=C(Cn1c(Cl)cnc(NCCCNCC2CC2)c1=O)NCc1cc(Cl)ccc1-n1cncn1
• InChI: InChI=1S/C22H26Cl2N8O2.ClH/c23-17-4-5-18(32-14-26-13-30-32)16(8-17)10-28-20(33)12-31-19(24)11-29-21(22(31)34)27-7-1-6-25-9-15-2-3-15;/h4-5,8,11,13-15,25H,1-3,6-7,9-10,12H2,(H,27,29)(H,28,33);1H
• InChIKey: WCLZJDSFZHVCMN-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 118.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.87
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride?

The IUPAC name of 2-[6-chloro-3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride (CID 22185121) is 2-[6-chloro-3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride.

What is the SMILES notation for 2-[6-chloro-3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride?

The canonical SMILES for 2-[6-chloro-3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride is Cl.O=C(Cn1c(Cl)cnc(NCCCNCC2CC2)c1=O)NCc1cc(Cl)ccc1-n1cncn1.

What is the InChIKey of 2-[6-chloro-3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride?

The InChIKey is WCLZJDSFZHVCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N8O2.ClH/c23-17-4-5-18(32-14-26-13-30-32)16(8-17)10-28-20(33)12-31-19(24)11-29-21(22(31)34)27-7-1-6-25-9-15-2-3-15;/h4-5,8,11,13-15,25H,1-3,6-7,9-10,12H2,(H,27,29)(H,28,33);1H.

What are the key properties of 2-[6-chloro-3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride?

2-[6-chloro-3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride has a molecular weight of 541.87 g/mol, XLogP of 2.67, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-3-[3-(cyclopropylmethylamino)propylamino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride is sourced from PubChem (CID 22185121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).