N-[3-(cyclohexylamino)propyl]-5-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-4-carboxamide

C25H26F6N6OS — CID 22914772

About N-[3-(cyclohexylamino)propyl]-5-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-4-carboxamide

N-[3-(cyclohexylamino)propyl]-5-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-4-carboxamide (PubChem CID 22914772) has the molecular formula C25H26F6N6OS and a molecular weight of 572.58 g/mol. Its IUPAC name is N-[3-(cyclohexylamino)propyl]-5-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(cyclohexylamino)propyl]-5-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-4-carboxamide
• PubChem CID: 22914772
• Molecular Formula: C25H26F6N6OS
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.18
• IUPAC Name: N-[3-(cyclohexylamino)propyl]-5-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-4-carboxamide
• SMILES: O=C(NCCCNC1CCCCC1)c1nc(Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)ncc1C(F)(F)F
• InChI: InChI=1S/C25H26F6N6OS/c26-24(27,28)16-7-4-6-15(12-16)19-14-39-23(35-19)37-22-34-13-18(25(29,30)31)20(36-22)21(38)33-11-5-10-32-17-8-2-1-3-9-17/h4,6-7,12-14,17,32H,1-3,5,8-11H2,(H,33,38)(H,34,35,36,37)
• InChIKey: QYWRPIDQCDUICJ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylamino)propyl]-5-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-4-carboxamide?

The IUPAC name of N-[3-(cyclohexylamino)propyl]-5-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-4-carboxamide (CID 22914772) is N-[3-(cyclohexylamino)propyl]-5-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[3-(cyclohexylamino)propyl]-5-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-4-carboxamide?

The canonical SMILES for N-[3-(cyclohexylamino)propyl]-5-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-4-carboxamide is O=C(NCCCNC1CCCCC1)c1nc(Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)ncc1C(F)(F)F.

What is the InChIKey of N-[3-(cyclohexylamino)propyl]-5-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-4-carboxamide?

The InChIKey is QYWRPIDQCDUICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N6OS/c26-24(27,28)16-7-4-6-15(12-16)19-14-39-23(35-19)37-22-34-13-18(25(29,30)31)20(36-22)21(38)33-11-5-10-32-17-8-2-1-3-9-17/h4,6-7,12-14,17,32H,1-3,5,8-11H2,(H,33,38)(H,34,35,36,37).

What are the key properties of N-[3-(cyclohexylamino)propyl]-5-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-4-carboxamide?

N-[3-(cyclohexylamino)propyl]-5-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 572.58 g/mol, XLogP of 6.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(cyclohexylamino)propyl]-5-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 22914772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).