9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine

C24H26N6O3 — CID 69468681

IUPAC9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C#Cc1ccccn1)O[C@H]2n1cnc2c(NC3CCCC3)ncnc21
InChIInChI=1S/C24H26N6O3/c1-24(2)32-19-17(11-10-15-7-5-6-12-25-15)31-23(20(19)33-24)30-14-28-18-21(26-13-27-22(18)30)29-16-8-3-4-9-16/h5-7,12-14,16-17,19-20,23H,3-4,8-9H2,1-2H3,(H,26,27,29)/t17-,19-,20-,23-/m1/s1
InChIKeySJXGLMHGVFCANW-ZDXOVATRSA-N
MW446.51 g/mol
LogP3.05
Rot. Bonds3

About 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine

9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine (PubChem CID 69468681) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine.

Molecular Properties

Compound Name9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
PubChem CID69468681
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C#Cc1ccccn1)O[C@H]2n1cnc2c(NC3CCCC3)ncnc21
InChIInChI=1S/C24H26N6O3/c1-24(2)32-19-17(11-10-15-7-5-6-12-25-15)31-23(20(19)33-24)30-14-28-18-21(26-13-27-22(18)30)29-16-8-3-4-9-16/h5-7,12-14,16-17,19-20,23H,3-4,8-9H2,1-2H3,(H,26,27,29)/t17-,19-,20-,23-/m1/s1
InChIKeySJXGLMHGVFCANW-ZDXOVATRSA-N
XLogP3.05
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopentyl-9-[6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 22219407
9-[(4R,6R,6aR)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 87847099
9-[(4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 58618548
9-[(4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 173172283
9-[(3aS,4R,6R,6aR)-6-ethynyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-(3-methoxycyclopentyl)purin-6-amine
CID 87847019
9-[(4R,6R,6aS)-2,2-dimethyl-6-[(E)-2-phenylmethoxyethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 58618537
9-[(3aS,4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 91336619
9-[(3aS,4R,6R,6aR)-6-[2-(6-fluoro-2-pyridinyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 69468197
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(1,3-thiazol-2-yl)ethynyl]oxolane-3,4-diol
CID 69466843
(2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-[2-(4-methyl-1,2-oxazol-3-yl)ethynyl]oxolane-3,4-diol
CID 69469183
9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-N-methylpurin-6-amine
CID 20669899
[(1R,2R,4R,5R)-4-[6-(cyclopentylamino)purin-9-yl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 10543507

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine?
The IUPAC name of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine (CID 69468681) is 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine.
What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine?
The canonical SMILES for 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C#Cc1ccccn1)O[C@H]2n1cnc2c(NC3CCCC3)ncnc21.
What is the InChIKey of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine?
The InChIKey is SJXGLMHGVFCANW-ZDXOVATRSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-24(2)32-19-17(11-10-15-7-5-6-12-25-15)31-23(20(19)33-24)30-14-28-18-21(26-13-27-22(18)30)29-16-8-3-4-9-16/h5-7,12-14,16-17,19-20,23H,3-4,8-9H2,1-2H3,(H,26,27,29)/t17-,19-,20-,23-/m1/s1.
What are the key properties of 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine?
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine has a molecular weight of 446.51 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine is sourced from PubChem (CID 69468681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).