(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

C40H46N8O4 — CID 21308757

IUPAC(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
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CCN(Cc5ccccc5)C4)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C40H46N8O4/c1-4-41-37(49)33-32-34(52-40(2,3)51-32)38(50-33)48-25-43-31-35(42-22-30(27-16-10-6-11-17-27)28-18-12-7-13-19-28)45-39(46-36(31)48)44-29-20-21-47(24-29)23-26-14-8-5-9-15-26/h5-19,25,29-30,32-34,38H,4,20-24H2,1-3H3,(H,41,49)(H2,42,44,45,46)/t29?,32-,33+,34-,38-/m1/s1
InChIKeySWPDQEIUFHQNLT-FDGZVRBKSA-N
MW702.86 g/mol
LogP5.31
Rot. Bonds12

About (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

(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 (PubChem CID 21308757) has the molecular formula C40H46N8O4 and a molecular weight of 702.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21308757
Molecular FormulaC40H46N8O4
Molecular Weight702.86 g/mol
Exact Mass702.36
IUPAC Name(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
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CCN(Cc5ccccc5)C4)nc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C40H46N8O4/c1-4-41-37(49)33-32-34(52-40(2,3)51-32)38(50-33)48-25-43-31-35(42-22-30(27-16-10-6-11-17-27)28-18-12-7-13-19-28)45-39(46-36(31)48)44-29-20-21-47(24-29)23-26-14-8-5-9-15-26/h5-19,25,29-30,32-34,38H,4,20-24H2,1-3H3,(H,41,49)(H2,42,44,45,46)/t29?,32-,33+,34-,38-/m1/s1
InChIKeySWPDQEIUFHQNLT-FDGZVRBKSA-N
XLogP5.31
TPSA127.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(2S,3S,4R)-N-(2-deuterioethyl)-5-[6-(2,2-diphenylethylamino)-2-[(1-ethylpyrrolidin-3-yl)amino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 139693159
(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10348834
(2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639912
(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
(2S,3S,4R,5R)-5-[2-[2-(diaminomethylideneamino)ethylamino]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639690
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride
CID 68964061
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride
CID 25027673
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-(4-methylpiperidin-1-yl)ethyl]purine-2-carboxamide
CID 10211725
N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 11192424
[4-benzoyloxy-5-[6-(2,2-diphenylethylamino)-2-iodopurin-9-yl]-2-(ethylcarbamoyl)oxolan-3-yl] benzoate
CID 22972468
tert-butyl N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate
CID 66645846
(3aR,4R,6S,6aS)-N-ethyl-4-[6-(2-phenylethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide
CID 46836486

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CCN(Cc5ccccc5)C4)nc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (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?
The InChIKey is SWPDQEIUFHQNLT-FDGZVRBKSA-N. The full InChI is InChI=1S/C40H46N8O4/c1-4-41-37(49)33-32-34(52-40(2,3)51-32)38(50-33)48-25-43-31-35(42-22-30(27-16-10-6-11-17-27)28-18-12-7-13-19-28)45-39(46-36(31)48)44-29-20-21-47(24-29)23-26-14-8-5-9-15-26/h5-19,25,29-30,32-34,38H,4,20-24H2,1-3H3,(H,41,49)(H2,42,44,45,46)/t29?,32-,33+,34-,38-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 702.86 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21308757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).