(3aR,4R,6S,6aS)-4-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

C32H39N7O4 — CID 10099855

IUPAC(3aR,4R,6S,6aS)-4-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
SMILESCc1c(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NC3CC3)[C@H]3OC(C)(C)O[C@H]32)c2ccccc2n1C1CCCC1
InChIInChI=1S/C32H39N7O4/c1-18-21(22-10-6-7-11-23(22)39(18)20-8-4-5-9-20)14-15-33-28-24-29(35-16-34-28)38(17-36-24)31-27-25(42-32(2,3)43-27)26(41-31)30(40)37-19-12-13-19/h6-7,10-11,16-17,19-20,25-27,31H,4-5,8-9,12-15H2,1-3H3,(H,37,40)(H,33,34,35)/t25-,26+,27-,31-/m1/s1
InChIKeyDEKUIWQRVPVWQX-KUYWTNKVSA-N
MW585.71 g/mol
LogP4.56
Rot. Bonds8

About (3aR,4R,6S,6aS)-4-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

(3aR,4R,6S,6aS)-4-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (PubChem CID 10099855) has the molecular formula C32H39N7O4 and a molecular weight of 585.71 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-4-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-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-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
PubChem CID10099855
Molecular FormulaC32H39N7O4
Molecular Weight585.71 g/mol
Exact Mass585.31
IUPAC Name(3aR,4R,6S,6aS)-4-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
SMILESCc1c(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NC3CC3)[C@H]3OC(C)(C)O[C@H]32)c2ccccc2n1C1CCCC1
InChIInChI=1S/C32H39N7O4/c1-18-21(22-10-6-7-11-23(22)39(18)20-8-4-5-9-20)14-15-33-28-24-29(35-16-34-28)38(17-36-24)31-27-25(42-32(2,3)43-27)26(41-31)30(40)37-19-12-13-19/h6-7,10-11,16-17,19-20,25-27,31H,4-5,8-9,12-15H2,1-3H3,(H,37,40)(H,33,34,35)/t25-,26+,27-,31-/m1/s1
InChIKeyDEKUIWQRVPVWQX-KUYWTNKVSA-N
XLogP4.56
TPSA117.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3aR,4R,6S,6aS)-4-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide with MolForge

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Related Compounds

(3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[2-[1-(naphthalen-1-ylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10461848
(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
(3aR,4R,6S,6aS)-N-(2-hydroxyethyl)-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 46836485
(2S,3S,4R)-N-cyclopropyl-5-[6-[2-[1-(cyclopropylmethyl)indol-3-yl]ethylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxamide
CID 46876498
N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
CID 19365686
(2R,3R,4S)-N-cyclopropyl-3,4-dihydroxy-5-[6-[2-[1-(2-piperidin-1-ylethyl)indol-3-yl]ethylamino]purin-9-yl]oxolane-2-carboxamide
CID 54046901
(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
[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
(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
(4R,6S)-4-[6-(cyclohexylamino)purin-9-yl]-N-ethylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-carboxamide
CID 70882161
N-[9-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzenesulfonamide
CID 67165105
1-[9-[(4R,6S,6aR)-6-acetylspiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]purin-6-yl]-3-cyclohexylurea
CID 59373215

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-4-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-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-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (CID 10099855) is (3aR,4R,6S,6aS)-4-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-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-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-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-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is Cc1c(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](C(=O)NC3CC3)[C@H]3OC(C)(C)O[C@H]32)c2ccccc2n1C1CCCC1.
What is the InChIKey of (3aR,4R,6S,6aS)-4-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The InChIKey is DEKUIWQRVPVWQX-KUYWTNKVSA-N. The full InChI is InChI=1S/C32H39N7O4/c1-18-21(22-10-6-7-11-23(22)39(18)20-8-4-5-9-20)14-15-33-28-24-29(35-16-34-28)38(17-36-24)31-27-25(42-32(2,3)43-27)26(41-31)30(40)37-19-12-13-19/h6-7,10-11,16-17,19-20,25-27,31H,4-5,8-9,12-15H2,1-3H3,(H,37,40)(H,33,34,35)/t25-,26+,27-,31-/m1/s1.
What are the key properties of (3aR,4R,6S,6aS)-4-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
(3aR,4R,6S,6aS)-4-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aS)-4-[6-[2-(1-cyclopentyl-2-methylindol-3-yl)ethylamino]purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is sourced from PubChem (CID 10099855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).