3-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one

C17H19F3N6OS — CID 162370171

About 3-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one

3-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one (PubChem CID 162370171) has the molecular formula C17H19F3N6OS and a molecular weight of 412.44 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
• PubChem CID: 162370171
• Molecular Formula: C17H19F3N6OS
• Molecular Weight: 412.44 g/mol
• Exact Mass: 412.13
• IUPAC Name: 3-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
• SMILES: CNc1nc(Nc2sc(C3(C)CCNC3=O)nc2C2CC2)ncc1C(F)(F)F
• InChI: InChI=1S/C17H19F3N6OS/c1-16(5-6-22-13(16)27)14-24-10(8-3-4-8)12(28-14)26-15-23-7-9(17(18,19)20)11(21-2)25-15/h7-8H,3-6H2,1-2H3,(H,22,27)(H2,21,23,25,26)
• InChIKey: QNPHEFAFMYFOPD-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.44
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one?

The IUPAC name of 3-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one (CID 162370171) is 3-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one.

What is the SMILES notation for 3-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one?

The canonical SMILES for 3-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one is CNc1nc(Nc2sc(C3(C)CCNC3=O)nc2C2CC2)ncc1C(F)(F)F.

What is the InChIKey of 3-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one?

The InChIKey is QNPHEFAFMYFOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6OS/c1-16(5-6-22-13(16)27)14-24-10(8-3-4-8)12(28-14)26-15-23-7-9(17(18,19)20)11(21-2)25-15/h7-8H,3-6H2,1-2H3,(H,22,27)(H2,21,23,25,26).

What are the key properties of 3-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one?

3-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one has a molecular weight of 412.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 162370171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).