9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine

C22H27N5O4 — CID 71037287

IUPAC9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(OC)cc4)ncnc32)C2OC(C)(C)O[C@H]21
InChIInChI=1S/C22H27N5O4/c1-5-15-17-18(31-22(2,3)30-17)21(29-15)27-12-26-16-19(24-11-25-20(16)27)23-10-13-6-8-14(28-4)9-7-13/h6-9,11-12,15,17-18,21H,5,10H2,1-4H3,(H,23,24,25)/t15-,17+,18?,21-/m1/s1
InChIKeyZCWDIACTRQQPNM-YQQPOAOISA-N
MW425.49 g/mol
LogP3.27
Rot. Bonds6

About 9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine

9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine (PubChem CID 71037287) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound Name9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine
PubChem CID71037287
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(OC)cc4)ncnc32)C2OC(C)(C)O[C@H]21
InChIInChI=1S/C22H27N5O4/c1-5-15-17-18(31-22(2,3)30-17)21(29-15)27-12-26-16-19(24-11-25-20(16)27)23-10-13-6-8-14(28-4)9-7-13/h6-9,11-12,15,17-18,21H,5,10H2,1-4H3,(H,23,24,25)/t15-,17+,18?,21-/m1/s1
InChIKeyZCWDIACTRQQPNM-YQQPOAOISA-N
XLogP3.27
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine with MolForge

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Related Compounds

S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate
CID 153301888
(4R,6S,6aR)-4-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl cyanide
CID 89211975
9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-N-methylpurin-6-amine
CID 20669899
9-[(3aR,4R,6S,6aS)-6-(bromomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-benzylpurin-6-amine
CID 155906148
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
[(4R,6R,6aS)-4-[6-(benzylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;(2R,4R,5R)-2-[6-(benzylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane
CID 165027119
tert-butyl N-[9-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 122534103
N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
[4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[2-[[1-(2-amino-2-oxoethyl)-5-methyl-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 135271608
[4-[[[9-[(3aS,4R,6R)-2,2-dimethyl-6-[[(3S)-2-methyl-4-oxopentan-3-yl]carbamoyloxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]amino]methyl]phenyl] benzoate
CID 160633762
[2,2-dimethyl-4-[6-(3-phenylpropylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 58882212
[(6R)-4-[6-(4-aminobutylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 163889895

Frequently Asked Questions

What is the IUPAC name of 9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of 9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine (CID 71037287) is 9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for 9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for 9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine is CC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(OC)cc4)ncnc32)C2OC(C)(C)O[C@H]21.
What is the InChIKey of 9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is ZCWDIACTRQQPNM-YQQPOAOISA-N. The full InChI is InChI=1S/C22H27N5O4/c1-5-15-17-18(31-22(2,3)30-17)21(29-15)27-12-26-16-19(24-11-25-20(16)27)23-10-13-6-8-14(28-4)9-7-13/h6-9,11-12,15,17-18,21H,5,10H2,1-4H3,(H,23,24,25)/t15-,17+,18?,21-/m1/s1.
What are the key properties of 9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine?
9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine has a molecular weight of 425.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 71037287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).