9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-(2,2-diphenylethyl)purin-6-amine

C29H28ClN7O4 — CID 21355833

IUPAC9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-(2,2-diphenylethyl)purin-6-amine
SMILESCc1noc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(Cl)nc43)[C@@H]3OC(C)(C)O[C@@H]32)n1
InChIInChI=1S/C29H28ClN7O4/c1-16-33-26(41-36-16)22-21-23(40-29(2,3)39-21)27(38-22)37-15-32-20-24(34-28(30)35-25(20)37)31-14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,15,19,21-23,27H,14H2,1-3H3,(H,31,34,35)/t21-,22+,23-,27-/m1/s1
InChIKeyJJIBOJCZVPBFMV-QSGNWFJVSA-N
MW574.04 g/mol
LogP5.21
Rot. Bonds7

About 9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-(2,2-diphenylethyl)purin-6-amine

9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-(2,2-diphenylethyl)purin-6-amine (PubChem CID 21355833) has the molecular formula C29H28ClN7O4 and a molecular weight of 574.04 g/mol. Its IUPAC name is 9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-(2,2-diphenylethyl)purin-6-amine.

Molecular Properties

Compound Name9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-(2,2-diphenylethyl)purin-6-amine
PubChem CID21355833
Molecular FormulaC29H28ClN7O4
Molecular Weight574.04 g/mol
Exact Mass573.19
IUPAC Name9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-(2,2-diphenylethyl)purin-6-amine
SMILESCc1noc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(Cl)nc43)[C@@H]3OC(C)(C)O[C@@H]32)n1
InChIInChI=1S/C29H28ClN7O4/c1-16-33-26(41-36-16)22-21-23(40-29(2,3)39-21)27(38-22)37-15-32-20-24(34-28(30)35-25(20)37)31-14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,15,19,21-23,27H,14H2,1-3H3,(H,31,34,35)/t21-,22+,23-,27-/m1/s1
InChIKeyJJIBOJCZVPBFMV-QSGNWFJVSA-N
XLogP5.21
TPSA122.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.04
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-(2,2-diphenylethyl)purin-6-amine with MolForge

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Related Compounds

[(2S,3R,4R,5R)-4-acetyloxy-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2-(3-ethyl-1,2-oxazol-5-yl)oxolan-3-yl] acetate
CID 11039472
2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid
CID 158250380
(3aR,4S,6S,6aS)-4-[2-[(3,4-dihydroxycyclopentyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 21308705
(2R,3S,4R,5R)-2-(2-benzyltetrazol-5-yl)-5-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]oxolane-3,4-diol
CID 86645703
(3aR,4R,6S,6aS)-4-[2-[(1-benzylpyrrolidin-3-yl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 21308757
9-[(3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-2-methylpurine
CID 90749132
(1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
CID 87088530
[(4R,6R,6aS)-4-[2-chloro-6-(4-phenylpiperidin-1-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 169057756
(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 163947812
(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
CID 70021786
(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[hydroxymethyl(2-methylpropyl)amino]purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid
CID 70020608
(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(pyrrolidin-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
CID 70020222

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-(2,2-diphenylethyl)purin-6-amine?
The IUPAC name of 9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-(2,2-diphenylethyl)purin-6-amine (CID 21355833) is 9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-(2,2-diphenylethyl)purin-6-amine.
What is the SMILES notation for 9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-(2,2-diphenylethyl)purin-6-amine?
The canonical SMILES for 9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-(2,2-diphenylethyl)purin-6-amine is Cc1noc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(Cl)nc43)[C@@H]3OC(C)(C)O[C@@H]32)n1.
What is the InChIKey of 9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-(2,2-diphenylethyl)purin-6-amine?
The InChIKey is JJIBOJCZVPBFMV-QSGNWFJVSA-N. The full InChI is InChI=1S/C29H28ClN7O4/c1-16-33-26(41-36-16)22-21-23(40-29(2,3)39-21)27(38-22)37-15-32-20-24(34-28(30)35-25(20)37)31-14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,15,19,21-23,27H,14H2,1-3H3,(H,31,34,35)/t21-,22+,23-,27-/m1/s1.
What are the key properties of 9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-(2,2-diphenylethyl)purin-6-amine?
9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-(2,2-diphenylethyl)purin-6-amine has a molecular weight of 574.04 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6S,6aS)-2,2-dimethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloro-N-(2,2-diphenylethyl)purin-6-amine is sourced from PubChem (CID 21355833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).