tert-butyl N-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-yl]carbamate

C24H16F10N6O2 — CID 123234683

About tert-butyl N-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-yl]carbamate

tert-butyl N-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-yl]carbamate (PubChem CID 123234683) has the molecular formula C24H16F10N6O2 and a molecular weight of 610.41 g/mol. Its IUPAC name is tert-butyl N-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-yl]carbamate
• PubChem CID: 123234683
• Molecular Formula: C24H16F10N6O2
• Molecular Weight: 610.41 g/mol
• Exact Mass: 610.12
• IUPAC Name: tert-butyl N-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nn1c(-c2ccc(C(F)(F)F)cc2F)nc2c(C(F)(F)F)nc(-c3ccc(C(F)(F)F)nc3)nc21
• InChI: InChI=1S/C24H16F10N6O2/c1-21(2,3)42-20(41)39-40-18(12-6-5-11(8-13(12)25)22(26,27)28)36-15-16(24(32,33)34)37-17(38-19(15)40)10-4-7-14(35-9-10)23(29,30)31/h4-9H,1-3H3,(H,39,41)
• InChIKey: GOOPYEZIWAKFPW-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.41
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-yl]carbamate?

The IUPAC name of tert-butyl N-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-yl]carbamate (CID 123234683) is tert-butyl N-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-yl]carbamate.

What is the SMILES notation for tert-butyl N-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-yl]carbamate?

The canonical SMILES for tert-butyl N-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-yl]carbamate is CC(C)(C)OC(=O)Nn1c(-c2ccc(C(F)(F)F)cc2F)nc2c(C(F)(F)F)nc(-c3ccc(C(F)(F)F)nc3)nc21.

What is the InChIKey of tert-butyl N-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-yl]carbamate?

The InChIKey is GOOPYEZIWAKFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F10N6O2/c1-21(2,3)42-20(41)39-40-18(12-6-5-11(8-13(12)25)22(26,27)28)36-15-16(24(32,33)34)37-17(38-19(15)40)10-4-7-14(35-9-10)23(29,30)31/h4-9H,1-3H3,(H,39,41).

What are the key properties of tert-butyl N-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-yl]carbamate?

tert-butyl N-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-yl]carbamate has a molecular weight of 610.41 g/mol, XLogP of 7.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-[2-fluoro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]purin-9-yl]carbamate is sourced from PubChem (CID 123234683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).