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

C34H48N8O3 — CID 130211268

IUPAC9-[(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
SMILESCC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)C1CC(CCCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1
InChIInChI=1S/C34H48N8O3/c1-19(2)41(22-13-20(14-22)9-8-10-26-39-23-12-11-21(33(3,4)5)15-24(23)40-26)16-25-28-29(45-34(6,7)44-28)32(43-25)42-18-38-27-30(35)36-17-37-31(27)42/h11-12,15,17-20,22,25,28-29,32H,8-10,13-14,16H2,1-7H3,(H,39,40)(H2,35,36,37)/t20?,22?,25-,28-,29-,32-/m1/s1
InChIKeyLGUXLIHIZOZQQO-NIRZGGTISA-N
MW616.81 g/mol
LogP5.51
Rot. Bonds9

About 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

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 (PubChem CID 130211268) has the molecular formula C34H48N8O3 and a molecular weight of 616.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID130211268
Molecular FormulaC34H48N8O3
Molecular Weight616.81 g/mol
Exact Mass616.38
IUPAC Name9-[(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
SMILESCC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)C1CC(CCCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1
InChIInChI=1S/C34H48N8O3/c1-19(2)41(22-13-20(14-22)9-8-10-26-39-23-12-11-21(33(3,4)5)15-24(23)40-26)16-25-28-29(45-34(6,7)44-28)32(43-25)42-18-38-27-30(35)36-17-37-31(27)42/h11-12,15,17-20,22,25,28-29,32H,8-10,13-14,16H2,1-7H3,(H,39,40)(H2,35,36,37)/t20?,22?,25-,28-,29-,32-/m1/s1
InChIKeyLGUXLIHIZOZQQO-NIRZGGTISA-N
XLogP5.51
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

(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
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
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
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
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
4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol
CID 123677068
3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]-N-(2-amino-4-tert-butylphenyl)propanamide
CID 67963240
3-[3-[[(3aR,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]propanoic acid
CID 67963237
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
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
2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 123213882
2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 118684712

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)C1CC(CCCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1.
What is the InChIKey of 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?
The InChIKey is LGUXLIHIZOZQQO-NIRZGGTISA-N. The full InChI is InChI=1S/C34H48N8O3/c1-19(2)41(22-13-20(14-22)9-8-10-26-39-23-12-11-21(33(3,4)5)15-24(23)40-26)16-25-28-29(45-34(6,7)44-28)32(43-25)42-18-38-27-30(35)36-17-37-31(27)42/h11-12,15,17-20,22,25,28-29,32H,8-10,13-14,16H2,1-7H3,(H,39,40)(H2,35,36,37)/t20?,22?,25-,28-,29-,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 616.81 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130211268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).