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]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide

C28H35F3N8O5 — CID 67777193

IUPAC3-[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]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide
SMILESCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)C1CC(CCC(=O)Nc2ccc(OC(F)(F)F)cc2N)C1
InChIInChI=1S/C28H35F3N8O5/c1-27(2)43-22-19(41-26(23(22)44-27)39-13-36-21-24(33)34-12-35-25(21)39)11-38(3)15-8-14(9-15)4-7-20(40)37-18-6-5-16(10-17(18)32)42-28(29,30)31/h5-6,10,12-15,19,22-23,26H,4,7-9,11,32H2,1-3H3,(H,37,40)(H2,33,34,35)/t14?,15?,19-,22-,23-,26-/m1/s1
InChIKeyPCKCZMLMOQFWGQ-UMXJNFSWSA-N
MW620.63 g/mol
LogP3.44
Rot. Bonds9

About 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]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide

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]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 67777193) has the molecular formula C28H35F3N8O5 and a molecular weight of 620.63 g/mol. Its IUPAC name is 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]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-[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]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide
PubChem CID67777193
Molecular FormulaC28H35F3N8O5
Molecular Weight620.63 g/mol
Exact Mass620.27
IUPAC Name3-[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]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide
SMILESCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)C1CC(CCC(=O)Nc2ccc(OC(F)(F)F)cc2N)C1
InChIInChI=1S/C28H35F3N8O5/c1-27(2)43-22-19(41-26(23(22)44-27)39-13-36-21-24(33)34-12-35-25(21)39)11-38(3)15-8-14(9-15)4-7-20(40)37-18-6-5-16(10-17(18)32)42-28(29,30)31/h5-6,10,12-15,19,22-23,26H,4,7-9,11,32H2,1-3H3,(H,37,40)(H2,33,34,35)/t14?,15?,19-,22-,23-,26-/m1/s1
InChIKeyPCKCZMLMOQFWGQ-UMXJNFSWSA-N
XLogP3.44
TPSA164.90 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.63
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 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]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67775910
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67776587
N-(2-amino-4-(trifluoromethoxy)phenyl)-3-(3-((((3aR,4R,6R,6aS)-6-(4-((2,4-dimethoxybenzyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)methyl)(isopropyl)amino)cyclobutyl)propanamide
CID 67774050
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67774706
9-((3 aR,4R,6R,6aR)-2,2-dimethyl-6-((methyl(3-(2-(5-(trifluoromethoxy)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)amino)methyl)tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-9H-purin-6-amine
CID 67775686
9-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 67775689
(2R,3S,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67775906
(2R,3S,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67776535
7-[5-Deoxy-5-[methyl-[cis3-[2-[6-(trifluoromethoxy)-1Hbenzimidazol-2-yl]Ethyl-]cyclobutyl]amino]-|A-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 67776537
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67776585
N-(2-amino-4-(trifluoromethoxy)phenyl)-3-(3-((((3 aR,4R,6R,6aS)-6-(4-((2,4-dimethoxybenzyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)methyl)(methyl)amino)cyclobutyl)propanamide
CID 67776729
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[1-propan-2-yl-3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 67776732

Frequently Asked Questions

What is the IUPAC name of 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]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of 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]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide (CID 67777193) is 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]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 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]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for 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]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide is CN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)C1CC(CCC(=O)Nc2ccc(OC(F)(F)F)cc2N)C1.
What is the InChIKey of 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]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is PCKCZMLMOQFWGQ-UMXJNFSWSA-N. The full InChI is InChI=1S/C28H35F3N8O5/c1-27(2)43-22-19(41-26(23(22)44-27)39-13-36-21-24(33)34-12-35-25(21)39)11-38(3)15-8-14(9-15)4-7-20(40)37-18-6-5-16(10-17(18)32)42-28(29,30)31/h5-6,10,12-15,19,22-23,26H,4,7-9,11,32H2,1-3H3,(H,37,40)(H2,33,34,35)/t14?,15?,19-,22-,23-,26-/m1/s1.
What are the key properties of 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]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide?
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]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 620.63 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-[2-amino-4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 67777193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).