2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine

C27H32F3N6O3S- — CID 70890475

About 2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine

2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine (PubChem CID 70890475) has the molecular formula C27H32F3N6O3S- and a molecular weight of 577.65 g/mol. Its IUPAC name is 2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine
• PubChem CID: 70890475
• Molecular Formula: C27H32F3N6O3S-
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.22
• IUPAC Name: 2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine
• SMILES: COc1cc(CNC2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(=O)[O-])n1
• InChI: InChI=1S/C27H33F3N6O3S/c1-17-8-10-19(23(12-17)36(2)40(37)38)15-32-25-21(27(28,29)30)16-33-26(35-25)34-22-11-9-18(13-24(22)39-3)14-31-20-6-4-5-7-20/h8-13,16,20,31H,4-7,14-15H2,1-3H3,(H,37,38)(H2,32,33,34,35)/p-1
• InChIKey: YGDSWKMPWKGXLN-UHFFFAOYSA-M
• XLogP: 5.43
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine?

The IUPAC name of 2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine (CID 70890475) is 2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine.

What is the SMILES notation for 2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine?

The canonical SMILES for 2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine is COc1cc(CNC2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(=O)[O-])n1.

What is the InChIKey of 2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine?

The InChIKey is YGDSWKMPWKGXLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33F3N6O3S/c1-17-8-10-19(23(12-17)36(2)40(37)38)15-32-25-21(27(28,29)30)16-33-26(35-25)34-22-11-9-18(13-24(22)39-3)14-31-20-6-4-5-7-20/h8-13,16,20,31H,4-7,14-15H2,1-3H3,(H,37,38)(H2,32,33,34,35)/p-1.

What are the key properties of 2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine?

2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine has a molecular weight of 577.65 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(cyclopentylamino)methyl]-2-methoxyanilino]-4-[[4-methyl-2-[methyl(sulfinato)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 70890475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).