(3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

C22H26N6O4 — CID 10094672

IUPAC(3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C)c4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H26N6O4/c1-12-6-5-7-13(8-12)9-24-18-14-19(26-10-25-18)28(11-27-14)21-17-15(31-22(2,3)32-17)16(30-21)20(29)23-4/h5-8,10-11,15-17,21H,9H2,1-4H3,(H,23,29)(H,24,25,26)/t15-,16+,17-,21-/m1/s1
InChIKeyZEAPLYLGBVUHNU-KYFSNAEOSA-N
MW438.49 g/mol
LogP1.91
Rot. Bonds5

About (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

(3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (PubChem CID 10094672) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide.

Molecular Properties

Compound Name(3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
PubChem CID10094672
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name(3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C)c4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H26N6O4/c1-12-6-5-7-13(8-12)9-24-18-14-19(26-10-25-18)28(11-27-14)21-17-15(31-22(2,3)32-17)16(30-21)20(29)23-4/h5-8,10-11,15-17,21H,9H2,1-4H3,(H,23,29)(H,24,25,26)/t15-,16+,17-,21-/m1/s1
InChIKeyZEAPLYLGBVUHNU-KYFSNAEOSA-N
XLogP1.91
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide with MolForge

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Related Compounds

(2S,5R)-N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 143833434
N-methyl-5-[6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 143525253
(3aR,4R,6S,6aS)-4-[6-(benzylcarbamoylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10743378
3-[[[9-[(3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzenesulfonic acid
CID 46876336
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide;prop-1-en-2-olate
CID 86640716
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
(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
(2R)-5-[6-(benzylamino)-2-(3-methylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 175465294
(2S,3S,4R,5R)-N,3,4-trihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
CID 164562562
(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 164562335
3,4-dihydroxy-5-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N'-methyloxolane-2-carbohydrazide
CID 175465026
(3aR,4R,6S,6aS)-4-[2-cyano-6-(ethylamino)purin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 58085632

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The IUPAC name of (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (CID 10094672) is (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide.
What is the SMILES notation for (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The canonical SMILES for (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(C)c4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The InChIKey is ZEAPLYLGBVUHNU-KYFSNAEOSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-12-6-5-7-13(8-12)9-24-18-14-19(26-10-25-18)28(11-27-14)21-17-15(31-22(2,3)32-17)16(30-21)20(29)23-4/h5-8,10-11,15-17,21H,9H2,1-4H3,(H,23,29)(H,24,25,26)/t15-,16+,17-,21-/m1/s1.
What are the key properties of (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
(3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-[(3-methylphenyl)methylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is sourced from PubChem (CID 10094672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).