N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

C28H35F3N10O5S — CID 169052325

About N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 169052325) has the molecular formula C28H35F3N10O5S and a molecular weight of 680.71 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
• PubChem CID: 169052325
• Molecular Formula: C28H35F3N10O5S
• Molecular Weight: 680.71 g/mol
• Exact Mass: 680.25
• IUPAC Name: N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
• SMILES: CN1CCN(c2ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2cnc(S(C)(=O)=O)nc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H35F3N10O5S/c1-38-8-10-40(11-9-38)23-5-4-19(41-18-22(36-37-41)26(43)32-6-3-7-39-12-14-46-15-13-39)16-21(23)34-25(42)20-17-33-27(47(2,44)45)35-24(20)28(29,30)31/h4-5,16-18H,3,6-15H2,1-2H3,(H,32,43)(H,34,42)
• InChIKey: JGNJRMIHQGWXKK-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 167.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.71
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?

The IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 169052325) is N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.

What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?

The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is CN1CCN(c2ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2cnc(S(C)(=O)=O)nc2C(F)(F)F)CC1.

What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?

The InChIKey is JGNJRMIHQGWXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N10O5S/c1-38-8-10-40(11-9-38)23-5-4-19(41-18-22(36-37-41)26(43)32-6-3-7-39-12-14-46-15-13-39)16-21(23)34-25(42)20-17-33-27(47(2,44)45)35-24(20)28(29,30)31/h4-5,16-18H,3,6-15H2,1-2H3,(H,32,43)(H,34,42).

What are the key properties of N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?

N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 680.71 g/mol, XLogP of 0.94, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-methylsulfonyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 169052325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).