(3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

C24H27N9O5 — CID 155374866

IUPAC(3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
SMILESCCCNc1nc(-c2noc(-c3ccccn3)n2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C24H27N9O5/c1-5-9-27-17-13-20(30-18(29-17)19-31-22(38-32-19)12-8-6-7-10-26-12)33(11-28-13)23-16-14(36-24(2,3)37-16)15(35-23)21(34)25-4/h6-8,10-11,14-16,23H,5,9H2,1-4H3,(H,25,34)(H,27,29,30)/t14-,15+,16-,23-/m1/s1
InChIKeyPPZKQYHGZARVSB-SAPPFGIOSA-N
MW521.54 g/mol
LogP1.92
Rot. Bonds7

About (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)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-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (PubChem CID 155374866) has the molecular formula C24H27N9O5 and a molecular weight of 521.54 g/mol. Its IUPAC name is (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)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-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
PubChem CID155374866
Molecular FormulaC24H27N9O5
Molecular Weight521.54 g/mol
Exact Mass521.21
IUPAC Name(3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
SMILESCCCNc1nc(-c2noc(-c3ccccn3)n2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C24H27N9O5/c1-5-9-27-17-13-20(30-18(29-17)19-31-22(38-32-19)12-8-6-7-10-26-12)33(11-28-13)23-16-14(36-24(2,3)37-16)15(35-23)21(34)25-4/h6-8,10-11,14-16,23H,5,9H2,1-4H3,(H,25,34)(H,27,29,30)/t14-,15+,16-,23-/m1/s1
InChIKeyPPZKQYHGZARVSB-SAPPFGIOSA-N
XLogP1.92
TPSA164.23 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide with MolForge

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Related Compounds

(3aR,6S,6aS)-N,2,2-trimethyl-4-(6-oxo-2-pyridin-2-yl-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 171422268
(2S,3S,4R,5R)-3,4-dihydroxy-N-methyl-5-[6-(propylamino)-2-(3-pyridin-2-ylpyrazol-1-yl)purin-9-yl]oxolane-2-carboxamide
CID 155374849
(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
(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
(3aR,4R,6S,6aS)-4-[6-(cyclopropylamino)-2-iodopurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 155369667
(3aR,4R,6S,6aS)-4-[6-(2,2-difluoroethylamino)-2-prop-1-ynylpurin-9-yl]-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 155374705
N-[9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 122482841
(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
(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
(2S,3S,4R,5R)-5-[6-(benzylamino)-2-(3-phenylphenyl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 167153248
(2S,3S,4R)-5-[6-(ethylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 163963408
(3S,4R)-3,4-dihydroxy-5-[2-[1-(3-methoxyphenyl)triazol-4-yl]-6-(propylamino)purin-9-yl]-N-methyloxolane-2-carboxamide
CID 163992984

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)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-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (CID 155374866) is (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)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-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)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-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is CCCNc1nc(-c2noc(-c3ccccn3)n2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The InChIKey is PPZKQYHGZARVSB-SAPPFGIOSA-N. The full InChI is InChI=1S/C24H27N9O5/c1-5-9-27-17-13-20(30-18(29-17)19-31-22(38-32-19)12-8-6-7-10-26-12)33(11-28-13)23-16-14(36-24(2,3)37-16)15(35-23)21(34)25-4/h6-8,10-11,14-16,23H,5,9H2,1-4H3,(H,25,34)(H,27,29,30)/t14-,15+,16-,23-/m1/s1.
What are the key properties of (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)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-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide has a molecular weight of 521.54 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aS)-N,2,2-trimethyl-4-[6-(propylamino)-2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is sourced from PubChem (CID 155374866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).