2-[4-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C25H27F3N6O2S — CID 149277333

About 2-[4-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

2-[4-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 149277333) has the molecular formula C25H27F3N6O2S and a molecular weight of 532.59 g/mol. Its IUPAC name is 2-[4-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 149277333
• Molecular Formula: C25H27F3N6O2S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.19
• IUPAC Name: 2-[4-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cnc(C(C)CC(=O)c3ncnc(N)c3CN3CCCC3)s2)cc1C(F)(F)F
• InChI: InChI=1S/C25H27F3N6O2S/c1-14-5-6-16(10-18(14)25(26,27)28)33-23(36)20-11-30-24(37-20)15(2)9-19(35)21-17(22(29)32-13-31-21)12-34-7-3-4-8-34/h5-6,10-11,13,15H,3-4,7-9,12H2,1-2H3,(H,33,36)(H2,29,31,32)
• InChIKey: XSGUGIDFEAKKCS-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[4-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 149277333) is 2-[4-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[4-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[4-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is Cc1ccc(NC(=O)c2cnc(C(C)CC(=O)c3ncnc(N)c3CN3CCCC3)s2)cc1C(F)(F)F.

What is the InChIKey of 2-[4-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

The InChIKey is XSGUGIDFEAKKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2S/c1-14-5-6-16(10-18(14)25(26,27)28)33-23(36)20-11-30-24(37-20)15(2)9-19(35)21-17(22(29)32-13-31-21)12-34-7-3-4-8-34/h5-6,10-11,13,15H,3-4,7-9,12H2,1-2H3,(H,33,36)(H2,29,31,32).

What are the key properties of 2-[4-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?

2-[4-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 149277333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).