3-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-5-methyl-1,2,4-triazine-6-carboxamide

C27H36ClN11O3 — CID 169052531

About 3-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-5-methyl-1,2,4-triazine-6-carboxamide

3-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-5-methyl-1,2,4-triazine-6-carboxamide (PubChem CID 169052531) has the molecular formula C27H36ClN11O3 and a molecular weight of 598.11 g/mol. Its IUPAC name is 3-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-5-methyl-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-5-methyl-1,2,4-triazine-6-carboxamide
• PubChem CID: 169052531
• Molecular Formula: C27H36ClN11O3
• Molecular Weight: 598.11 g/mol
• Exact Mass: 597.27
• IUPAC Name: 3-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-5-methyl-1,2,4-triazine-6-carboxamide
• SMILES: Cc1nc(Cl)nnc1C(=O)Nc1cc(-n2cc(C(=O)NCCCN3CCOCC3)nn2)ccc1N1CCN(C)[C@@H](C)C1
• InChI: InChI=1S/C27H36ClN11O3/c1-18-16-38(10-9-36(18)3)23-6-5-20(15-21(23)31-26(41)24-19(2)30-27(28)34-33-24)39-17-22(32-35-39)25(40)29-7-4-8-37-11-13-42-14-12-37/h5-6,15,17-18H,4,7-14,16H2,1-3H3,(H,29,40)(H,31,41)/t18-/m0/s1
• InChIKey: AKHNFYQHHMGWJB-SFHVURJKSA-N
• XLogP: 1.26
• TPSA: 146.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.11
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
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 3-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-5-methyl-1,2,4-triazine-6-carboxamide?

The IUPAC name of 3-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-5-methyl-1,2,4-triazine-6-carboxamide (CID 169052531) is 3-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-5-methyl-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 3-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-5-methyl-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 3-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-5-methyl-1,2,4-triazine-6-carboxamide is Cc1nc(Cl)nnc1C(=O)Nc1cc(-n2cc(C(=O)NCCCN3CCOCC3)nn2)ccc1N1CCN(C)[C@@H](C)C1.

What is the InChIKey of 3-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-5-methyl-1,2,4-triazine-6-carboxamide?

The InChIKey is AKHNFYQHHMGWJB-SFHVURJKSA-N. The full InChI is InChI=1S/C27H36ClN11O3/c1-18-16-38(10-9-36(18)3)23-6-5-20(15-21(23)31-26(41)24-19(2)30-27(28)34-33-24)39-17-22(32-35-39)25(40)29-7-4-8-37-11-13-42-14-12-37/h5-6,15,17-18H,4,7-14,16H2,1-3H3,(H,29,40)(H,31,41)/t18-/m0/s1.

What are the key properties of 3-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-5-methyl-1,2,4-triazine-6-carboxamide?

3-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-5-methyl-1,2,4-triazine-6-carboxamide has a molecular weight of 598.11 g/mol, XLogP of 1.26, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-5-methyl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 169052531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).