9-[(3aR,4R,6R,6aR)-6-[2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[3-(trifluoromethyl)cyclopentyl]purin-6-amine

C26H27F4N5O3 — CID 69469258

About 9-[(3aR,4R,6R,6aR)-6-[2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[3-(trifluoromethyl)cyclopentyl]purin-6-amine

9-[(3aR,4R,6R,6aR)-6-[2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[3-(trifluoromethyl)cyclopentyl]purin-6-amine (PubChem CID 69469258) has the molecular formula C26H27F4N5O3 and a molecular weight of 533.53 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-6-[2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[3-(trifluoromethyl)cyclopentyl]purin-6-amine.

Molecular Properties

• Compound Name: 9-[(3aR,4R,6R,6aR)-6-[2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[3-(trifluoromethyl)cyclopentyl]purin-6-amine
• PubChem CID: 69469258
• Molecular Formula: C26H27F4N5O3
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.21
• IUPAC Name: 9-[(3aR,4R,6R,6aR)-6-[2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[3-(trifluoromethyl)cyclopentyl]purin-6-amine
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](C=Cc1ccccc1F)O[C@H]2n1cnc2c(NC3CCC(C(F)(F)F)C3)ncnc21
• InChI: InChI=1S/C26H27F4N5O3/c1-25(2)37-20-18(10-7-14-5-3-4-6-17(14)27)36-24(21(20)38-25)35-13-33-19-22(31-12-32-23(19)35)34-16-9-8-15(11-16)26(28,29)30/h3-7,10,12-13,15-16,18,20-21,24H,8-9,11H2,1-2H3,(H,31,32,34)/t15?,16?,18-,20-,21-,24-/m1/s1
• InChIKey: AVENFFIVRVSEOM-LWHLGMEQSA-N
• XLogP: 5.24
• TPSA: 83.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-6-[2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[3-(trifluoromethyl)cyclopentyl]purin-6-amine?

The IUPAC name of 9-[(3aR,4R,6R,6aR)-6-[2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[3-(trifluoromethyl)cyclopentyl]purin-6-amine (CID 69469258) is 9-[(3aR,4R,6R,6aR)-6-[2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[3-(trifluoromethyl)cyclopentyl]purin-6-amine.

What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-6-[2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[3-(trifluoromethyl)cyclopentyl]purin-6-amine?

The canonical SMILES for 9-[(3aR,4R,6R,6aR)-6-[2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[3-(trifluoromethyl)cyclopentyl]purin-6-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C=Cc1ccccc1F)O[C@H]2n1cnc2c(NC3CCC(C(F)(F)F)C3)ncnc21.

What is the InChIKey of 9-[(3aR,4R,6R,6aR)-6-[2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[3-(trifluoromethyl)cyclopentyl]purin-6-amine?

The InChIKey is AVENFFIVRVSEOM-LWHLGMEQSA-N. The full InChI is InChI=1S/C26H27F4N5O3/c1-25(2)37-20-18(10-7-14-5-3-4-6-17(14)27)36-24(21(20)38-25)35-13-33-19-22(31-12-32-23(19)35)34-16-9-8-15(11-16)26(28,29)30/h3-7,10,12-13,15-16,18,20-21,24H,8-9,11H2,1-2H3,(H,31,32,34)/t15?,16?,18-,20-,21-,24-/m1/s1.

What are the key properties of 9-[(3aR,4R,6R,6aR)-6-[2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[3-(trifluoromethyl)cyclopentyl]purin-6-amine?

9-[(3aR,4R,6R,6aR)-6-[2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[3-(trifluoromethyl)cyclopentyl]purin-6-amine has a molecular weight of 533.53 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3aR,4R,6R,6aR)-6-[2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[3-(trifluoromethyl)cyclopentyl]purin-6-amine is sourced from PubChem (CID 69469258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).