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

C27H30FN7O2 — CID 170043224

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

3-tert-butyl-N-[(1R)-1-[4-[6-[(5-ethyl-4-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 170043224) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1R)-1-[4-[6-[(5-ethyl-4-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[(1R)-1-[4-[6-[(5-ethyl-4-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 170043224
• Molecular Formula: C27H30FN7O2
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.24
• IUPAC Name: 3-tert-butyl-N-[(1R)-1-[4-[6-[(5-ethyl-4-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: CCc1cnc(Nc2cc(-c3ccc([C@@H](C)NC(=O)c4nc(C(C)(C)C)no4)c(C)c3)ncn2)cc1F
• InChI: InChI=1S/C27H30FN7O2/c1-7-17-13-29-22(11-20(17)28)33-23-12-21(30-14-31-23)18-8-9-19(15(2)10-18)16(3)32-24(36)25-34-26(35-37-25)27(4,5)6/h8-14,16H,7H2,1-6H3,(H,32,36)(H,29,30,31,33)/t16-/m1/s1
• InChIKey: NVWFQDSJSXDMCQ-MRXNPFEDSA-N
• XLogP: 5.46
• TPSA: 118.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[6-[(5-ethyl-4-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 170043224) is 3-tert-butyl-N-[(1R)-1-[4-[6-[(5-ethyl-4-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-tert-butyl-N-[(1R)-1-[4-[6-[(5-ethyl-4-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is CCc1cnc(Nc2cc(-c3ccc([C@@H](C)NC(=O)c4nc(C(C)(C)C)no4)c(C)c3)ncn2)cc1F.

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

The InChIKey is NVWFQDSJSXDMCQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-7-17-13-29-22(11-20(17)28)33-23-12-21(30-14-31-23)18-8-9-19(15(2)10-18)16(3)32-24(36)25-34-26(35-37-25)27(4,5)6/h8-14,16H,7H2,1-6H3,(H,32,36)(H,29,30,31,33)/t16-/m1/s1.

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

3-tert-butyl-N-[(1R)-1-[4-[6-[(5-ethyl-4-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[(1R)-1-[4-[6-[(5-ethyl-4-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 170043224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).