9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-N-(quinolin-6-ylmethyl)purine-6,8-diamine

C31H30F3N7O4 — CID 25257427

IUPAC9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-N-(quinolin-6-ylmethyl)purine-6,8-diamine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COCc1ccc(C(F)(F)F)cc1)O[C@H]2n1c(NCc2ccc3ncccc3c2)nc2c(N)ncnc21
InChIInChI=1S/C31H30F3N7O4/c1-30(2)44-24-22(15-42-14-17-5-8-20(9-6-17)31(32,33)34)43-28(25(24)45-30)41-27-23(26(35)38-16-39-27)40-29(41)37-13-18-7-10-21-19(12-18)4-3-11-36-21/h3-12,16,22,24-25,28H,13-15H2,1-2H3,(H,37,40)(H2,35,38,39)/t22-,24-,25-,28-/m1/s1
InChIKeyCUCLVAMUMLDBDQ-ZYWWQZICSA-N
MW621.62 g/mol
LogP5.22
Rot. Bonds8

About 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-N-(quinolin-6-ylmethyl)purine-6,8-diamine

9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-N-(quinolin-6-ylmethyl)purine-6,8-diamine (PubChem CID 25257427) has the molecular formula C31H30F3N7O4 and a molecular weight of 621.62 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-N-(quinolin-6-ylmethyl)purine-6,8-diamine.

Molecular Properties

Compound Name9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-N-(quinolin-6-ylmethyl)purine-6,8-diamine
PubChem CID25257427
Molecular FormulaC31H30F3N7O4
Molecular Weight621.62 g/mol
Exact Mass621.23
IUPAC Name9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-N-(quinolin-6-ylmethyl)purine-6,8-diamine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COCc1ccc(C(F)(F)F)cc1)O[C@H]2n1c(NCc2ccc3ncccc3c2)nc2c(N)ncnc21
InChIInChI=1S/C31H30F3N7O4/c1-30(2)44-24-22(15-42-14-17-5-8-20(9-6-17)31(32,33)34)43-28(25(24)45-30)41-27-23(26(35)38-16-39-27)40-29(41)37-13-18-7-10-21-19(12-18)4-3-11-36-21/h3-12,16,22,24-25,28H,13-15H2,1-2H3,(H,37,40)(H2,35,38,39)/t22-,24-,25-,28-/m1/s1
InChIKeyCUCLVAMUMLDBDQ-ZYWWQZICSA-N
XLogP5.22
TPSA131.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.62
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-N-(quinolin-6-ylmethyl)purine-6,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-N-(quinolin-6-ylmethyl)purine-6,8-diamine?
The IUPAC name of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-N-(quinolin-6-ylmethyl)purine-6,8-diamine (CID 25257427) is 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-N-(quinolin-6-ylmethyl)purine-6,8-diamine.
What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-N-(quinolin-6-ylmethyl)purine-6,8-diamine?
The canonical SMILES for 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-N-(quinolin-6-ylmethyl)purine-6,8-diamine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COCc1ccc(C(F)(F)F)cc1)O[C@H]2n1c(NCc2ccc3ncccc3c2)nc2c(N)ncnc21.
What is the InChIKey of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-N-(quinolin-6-ylmethyl)purine-6,8-diamine?
The InChIKey is CUCLVAMUMLDBDQ-ZYWWQZICSA-N. The full InChI is InChI=1S/C31H30F3N7O4/c1-30(2)44-24-22(15-42-14-17-5-8-20(9-6-17)31(32,33)34)43-28(25(24)45-30)41-27-23(26(35)38-16-39-27)40-29(41)37-13-18-7-10-21-19(12-18)4-3-11-36-21/h3-12,16,22,24-25,28H,13-15H2,1-2H3,(H,37,40)(H2,35,38,39)/t22-,24-,25-,28-/m1/s1.
What are the key properties of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-N-(quinolin-6-ylmethyl)purine-6,8-diamine?
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-N-(quinolin-6-ylmethyl)purine-6,8-diamine has a molecular weight of 621.62 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-N-(quinolin-6-ylmethyl)purine-6,8-diamine is sourced from PubChem (CID 25257427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).