9-[(3aR,4R)-6-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

C32H44N8O4 — CID 118945774

IUPAC9-[(3aR,4R)-6-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
SMILESCOCC(C)(C)c1ccc2nc(CCC3CC(N(C)CC4O[C@@H](n5cnc6c(N)ncnc65)[C@@H]5OC(C)(C)OC45)C3)[nH]c2c1
InChIInChI=1S/C32H44N8O4/c1-31(2,15-41-6)19-8-9-21-22(13-19)38-24(37-21)10-7-18-11-20(12-18)39(5)14-23-26-27(44-32(3,4)43-26)30(42-23)40-17-36-25-28(33)34-16-35-29(25)40/h8-9,13,16-18,20,23,26-27,30H,7,10-12,14-15H2,1-6H3,(H,37,38)(H2,33,34,35)/t18?,20?,23?,26?,27-,30-/m1/s1
InChIKeyQSASJSVPHSRIIW-QXRBIWFLSA-N
MW604.76 g/mol
LogP3.97
Rot. Bonds10

About 9-[(3aR,4R)-6-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine

9-[(3aR,4R)-6-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (PubChem CID 118945774) has the molecular formula C32H44N8O4 and a molecular weight of 604.76 g/mol. Its IUPAC name is 9-[(3aR,4R)-6-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(3aR,4R)-6-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
PubChem CID118945774
Molecular FormulaC32H44N8O4
Molecular Weight604.76 g/mol
Exact Mass604.35
IUPAC Name9-[(3aR,4R)-6-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
SMILESCOCC(C)(C)c1ccc2nc(CCC3CC(N(C)CC4O[C@@H](n5cnc6c(N)ncnc65)[C@@H]5OC(C)(C)OC45)C3)[nH]c2c1
InChIInChI=1S/C32H44N8O4/c1-31(2,15-41-6)19-8-9-21-22(13-19)38-24(37-21)10-7-18-11-20(12-18)39(5)14-23-26-27(44-32(3,4)43-26)30(42-23)40-17-36-25-28(33)34-16-35-29(25)40/h8-9,13,16-18,20,23,26-27,30H,7,10-12,14-15H2,1-6H3,(H,37,38)(H2,33,34,35)/t18?,20?,23?,26?,27-,30-/m1/s1
InChIKeyQSASJSVPHSRIIW-QXRBIWFLSA-N
XLogP3.97
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.76
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 9-[(3aR,4R)-6-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine with MolForge

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Related Compounds

2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol
CID 77352661
9-[(3aR,4R,6R,6aR)-6-[[[3-[3-(6-tert-butyl-1H-benzimidazol-2-yl)propyl]cyclobutyl]-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 130211268
9-[(4R,5R)-5-[(1R)-2-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]purin-6-amine
CID 126703531
9-[(3aR,6aR)-6-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 67989184
2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-hydroxypropan-2-yl)amino]methyl]oxolane-3,4-diol
CID 123444223
(4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 73294775
ethyl 3-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]propanoate
CID 67774466
2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol
CID 123710036
bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol);bis((2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 162281555
bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol);(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol
CID 162293304
9-[5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-(1-methoxyethyl)amino]methyl]oxolan-2-yl]purin-6-amine
CID 145405928
9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[propan-2-yl-[4-(6-propan-2-yloxy-1H-benzimidazol-2-yl)butyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 67975365

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R)-6-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The IUPAC name of 9-[(3aR,4R)-6-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine (CID 118945774) is 9-[(3aR,4R)-6-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine.
What is the SMILES notation for 9-[(3aR,4R)-6-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The canonical SMILES for 9-[(3aR,4R)-6-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is COCC(C)(C)c1ccc2nc(CCC3CC(N(C)CC4O[C@@H](n5cnc6c(N)ncnc65)[C@@H]5OC(C)(C)OC45)C3)[nH]c2c1.
What is the InChIKey of 9-[(3aR,4R)-6-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
The InChIKey is QSASJSVPHSRIIW-QXRBIWFLSA-N. The full InChI is InChI=1S/C32H44N8O4/c1-31(2,15-41-6)19-8-9-21-22(13-19)38-24(37-21)10-7-18-11-20(12-18)39(5)14-23-26-27(44-32(3,4)43-26)30(42-23)40-17-36-25-28(33)34-16-35-29(25)40/h8-9,13,16-18,20,23,26-27,30H,7,10-12,14-15H2,1-6H3,(H,37,38)(H2,33,34,35)/t18?,20?,23?,26?,27-,30-/m1/s1.
What are the key properties of 9-[(3aR,4R)-6-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine?
9-[(3aR,4R)-6-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine has a molecular weight of 604.76 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R)-6-[[[3-[2-[6-(1-methoxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine is sourced from PubChem (CID 118945774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).