[3-[[[6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]cyclopentyl]methanol

C25H25ClF3N5OS — CID 91438448

About [3-[[[6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]cyclopentyl]methanol

[3-[[[6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]cyclopentyl]methanol (PubChem CID 91438448) has the molecular formula C25H25ClF3N5OS and a molecular weight of 536.02 g/mol. Its IUPAC name is [3-[[[6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]cyclopentyl]methanol.

Molecular Properties

• Compound Name: [3-[[[6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]cyclopentyl]methanol
• PubChem CID: 91438448
• Molecular Formula: C25H25ClF3N5OS
• Molecular Weight: 536.02 g/mol
• Exact Mass: 535.14
• IUPAC Name: [3-[[[6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]cyclopentyl]methanol
• SMILES: Cc1nc(-c2ccccc2)c(C#Cc2c(Cl)nc(NCC(F)(F)F)nc2NCC2CCC(CO)C2)s1
• InChI: InChI=1S/C25H25ClF3N5OS/c1-15-32-21(18-5-3-2-4-6-18)20(36-15)10-9-19-22(26)33-24(31-14-25(27,28)29)34-23(19)30-12-16-7-8-17(11-16)13-35/h2-6,16-17,35H,7-8,11-14H2,1H3,(H2,30,31,33,34)
• InChIKey: GMCYHMNMLNWGLI-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 82.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.02
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[[6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]cyclopentyl]methanol?

The IUPAC name of [3-[[[6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]cyclopentyl]methanol (CID 91438448) is [3-[[[6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]cyclopentyl]methanol.

What is the SMILES notation for [3-[[[6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]cyclopentyl]methanol?

The canonical SMILES for [3-[[[6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]cyclopentyl]methanol is Cc1nc(-c2ccccc2)c(C#Cc2c(Cl)nc(NCC(F)(F)F)nc2NCC2CCC(CO)C2)s1.

What is the InChIKey of [3-[[[6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]cyclopentyl]methanol?

The InChIKey is GMCYHMNMLNWGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5OS/c1-15-32-21(18-5-3-2-4-6-18)20(36-15)10-9-19-22(26)33-24(31-14-25(27,28)29)34-23(19)30-12-16-7-8-17(11-16)13-35/h2-6,16-17,35H,7-8,11-14H2,1H3,(H2,30,31,33,34).

What are the key properties of [3-[[[6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]cyclopentyl]methanol?

[3-[[[6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]cyclopentyl]methanol has a molecular weight of 536.02 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[6-chloro-5-[2-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethynyl]-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]cyclopentyl]methanol is sourced from PubChem (CID 91438448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).