5-amino-3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyrazine-2-carboxamide

C26H33Cl2N11O3 — CID 169052472

About 5-amino-3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyrazine-2-carboxamide

5-amino-3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyrazine-2-carboxamide (PubChem CID 169052472) has the molecular formula C26H33Cl2N11O3 and a molecular weight of 618.53 g/mol. Its IUPAC name is 5-amino-3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-amino-3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyrazine-2-carboxamide
• PubChem CID: 169052472
• Molecular Formula: C26H33Cl2N11O3
• Molecular Weight: 618.53 g/mol
• Exact Mass: 617.21
• IUPAC Name: 5-amino-3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyrazine-2-carboxamide
• SMILES: CN1CCN(c2ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2nc(Cl)c(N)nc2Cl)CC1
• InChI: InChI=1S/C26H33Cl2N11O3/c1-36-7-9-38(10-8-36)20-4-3-17(15-18(20)31-26(41)21-22(27)33-24(29)23(28)32-21)39-16-19(34-35-39)25(40)30-5-2-6-37-11-13-42-14-12-37/h3-4,15-16H,2,5-14H2,1H3,(H2,29,33)(H,30,40)(H,31,41)
• InChIKey: OYBQCYAJWYWKCX-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 159.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.53
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyrazine-2-carboxamide?

The IUPAC name of 5-amino-3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyrazine-2-carboxamide (CID 169052472) is 5-amino-3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyrazine-2-carboxamide.

What is the SMILES notation for 5-amino-3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyrazine-2-carboxamide?

The canonical SMILES for 5-amino-3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyrazine-2-carboxamide is CN1CCN(c2ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2nc(Cl)c(N)nc2Cl)CC1.

What is the InChIKey of 5-amino-3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyrazine-2-carboxamide?

The InChIKey is OYBQCYAJWYWKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N11O3/c1-36-7-9-38(10-8-36)20-4-3-17(15-18(20)31-26(41)21-22(27)33-24(29)23(28)32-21)39-16-19(34-35-39)25(40)30-5-2-6-37-11-13-42-14-12-37/h3-4,15-16H,2,5-14H2,1H3,(H2,29,33)(H,30,40)(H,31,41).

What are the key properties of 5-amino-3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyrazine-2-carboxamide?

5-amino-3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyrazine-2-carboxamide has a molecular weight of 618.53 g/mol, XLogP of 1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3,6-dichloro-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 169052472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).