tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate

C28H33FN6O3 — CID 163675413

About tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 163675413) has the molecular formula C28H33FN6O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 163675413
• Molecular Formula: C28H33FN6O3
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.26
• IUPAC Name: tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2cc(-c3c(C)noc3C)c(F)cc12
• InChI: InChI=1S/C28H33FN6O3/c1-15-12-31-26(32-18-8-7-9-35(14-18)27(36)37-28(4,5)6)33-25(15)21-13-30-23-11-20(22(29)10-19(21)23)24-16(2)34-38-17(24)3/h10-13,18,30H,7-9,14H2,1-6H3,(H,31,32,33)/t18-/m0/s1
• InChIKey: WAUURCXZSIYYJH-SFHVURJKSA-N
• XLogP: 6.16
• TPSA: 109.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 163675413) is tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1c[nH]c2cc(-c3c(C)noc3C)c(F)cc12.

What is the InChIKey of tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is WAUURCXZSIYYJH-SFHVURJKSA-N. The full InChI is InChI=1S/C28H33FN6O3/c1-15-12-31-26(32-18-8-7-9-35(14-18)27(36)37-28(4,5)6)33-25(15)21-13-30-23-11-20(22(29)10-19(21)23)24-16(2)34-38-17(24)3/h10-13,18,30H,7-9,14H2,1-6H3,(H,31,32,33)/t18-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 520.61 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 163675413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).