N-[(1R)-1-[4-[6-[(5-butan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide

C27H32FN7O2S — CID 174304707

About N-[(1R)-1-[4-[6-[(5-butan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide

N-[(1R)-1-[4-[6-[(5-butan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 174304707) has the molecular formula C27H32FN7O2S and a molecular weight of 537.67 g/mol. Its IUPAC name is N-[(1R)-1-[4-[6-[(5-butan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[6-[(5-butan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 174304707
• Molecular Formula: C27H32FN7O2S
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.23
• IUPAC Name: N-[(1R)-1-[4-[6-[(5-butan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide
• SMILES: CCC(C)c1cnc(Nc2cc(-c3cc(C)c([C@@H](C)NC(=O)c4nc(C(C)(C)C)no4)cc3F)ncn2)s1
• InChI: InChI=1S/C27H32FN7O2S/c1-8-14(2)21-12-29-26(38-21)33-22-11-20(30-13-31-22)18-9-15(3)17(10-19(18)28)16(4)32-23(36)24-34-25(35-37-24)27(5,6)7/h9-14,16H,8H2,1-7H3,(H,32,36)(H,29,30,31,33)/t14?,16-/m1/s1
• InChIKey: KMONGOUEXHTAIX-BZSJEYESSA-N
• XLogP: 6.48
• TPSA: 118.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[6-[(5-butan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of N-[(1R)-1-[4-[6-[(5-butan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide (CID 174304707) is N-[(1R)-1-[4-[6-[(5-butan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for N-[(1R)-1-[4-[6-[(5-butan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for N-[(1R)-1-[4-[6-[(5-butan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide is CCC(C)c1cnc(Nc2cc(-c3cc(C)c([C@@H](C)NC(=O)c4nc(C(C)(C)C)no4)cc3F)ncn2)s1.

What is the InChIKey of N-[(1R)-1-[4-[6-[(5-butan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is KMONGOUEXHTAIX-BZSJEYESSA-N. The full InChI is InChI=1S/C27H32FN7O2S/c1-8-14(2)21-12-29-26(38-21)33-22-11-20(30-13-31-22)18-9-15(3)17(10-19(18)28)16(4)32-23(36)24-34-25(35-37-24)27(5,6)7/h9-14,16H,8H2,1-7H3,(H,32,36)(H,29,30,31,33)/t14?,16-/m1/s1.

What are the key properties of N-[(1R)-1-[4-[6-[(5-butan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide?

N-[(1R)-1-[4-[6-[(5-butan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 537.67 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-[6-[(5-butan-2-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]ethyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 174304707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).