1-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyrimidin-2-ylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]cyclopentan-1-amine

C23H27N7O3 — CID 69468288

IUPAC1-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyrimidin-2-ylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]cyclopentan-1-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C=Cc1ncccn1)O[C@H]2n1cnc2c(C3(N)CCCC3)ncnc21
InChIInChI=1S/C23H27N7O3/c1-22(2)32-17-14(6-7-15-25-10-5-11-26-15)31-21(18(17)33-22)30-13-29-16-19(27-12-28-20(16)30)23(24)8-3-4-9-23/h5-7,10-14,17-18,21H,3-4,8-9,24H2,1-2H3/t14-,17-,18-,21-/m1/s1
InChIKeyIBKBGJZDRDLPLU-HAXDFEGKSA-N
MW449.52 g/mol
LogP2.48
Rot. Bonds4

About 1-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyrimidin-2-ylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]cyclopentan-1-amine

1-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyrimidin-2-ylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]cyclopentan-1-amine (PubChem CID 69468288) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 1-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyrimidin-2-ylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]cyclopentan-1-amine.

Molecular Properties

Compound Name1-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyrimidin-2-ylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]cyclopentan-1-amine
PubChem CID69468288
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name1-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyrimidin-2-ylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]cyclopentan-1-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C=Cc1ncccn1)O[C@H]2n1cnc2c(C3(N)CCCC3)ncnc21
InChIInChI=1S/C23H27N7O3/c1-22(2)32-17-14(6-7-15-25-10-5-11-26-15)31-21(18(17)33-22)30-13-29-16-19(27-12-28-20(16)30)23(24)8-3-4-9-23/h5-7,10-14,17-18,21H,3-4,8-9,24H2,1-2H3/t14-,17-,18-,21-/m1/s1
InChIKeyIBKBGJZDRDLPLU-HAXDFEGKSA-N
XLogP2.48
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyrimidin-2-ylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]cyclopentan-1-amine with MolForge

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Related Compounds

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
9-[2,2-dimethyl-6-(propan-2-yliminomethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 123895142
2-[3-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]isoindole-1,3-dione
CID 91266550
N-[9-[(3aR,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
CID 14523687
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
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
[(3aR,4R,6R,6aR)-4-[6-[2-(3-chlorophenyl)ethenyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 140822390
9-[(3aR,4R,6R,6aR)-6-[2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[3-(trifluoromethyl)cyclopentyl]purin-6-amine
CID 69469258
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[(E)-2-tributylstannylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopropylpurin-6-amine
CID 11678994
(3aS,4R,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 90277350
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

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyrimidin-2-ylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]cyclopentan-1-amine?
The IUPAC name of 1-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyrimidin-2-ylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]cyclopentan-1-amine (CID 69468288) is 1-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyrimidin-2-ylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]cyclopentan-1-amine.
What is the SMILES notation for 1-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyrimidin-2-ylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]cyclopentan-1-amine?
The canonical SMILES for 1-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyrimidin-2-ylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]cyclopentan-1-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C=Cc1ncccn1)O[C@H]2n1cnc2c(C3(N)CCCC3)ncnc21.
What is the InChIKey of 1-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyrimidin-2-ylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]cyclopentan-1-amine?
The InChIKey is IBKBGJZDRDLPLU-HAXDFEGKSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-22(2)32-17-14(6-7-15-25-10-5-11-26-15)31-21(18(17)33-22)30-13-29-16-19(27-12-28-20(16)30)23(24)8-3-4-9-23/h5-7,10-14,17-18,21H,3-4,8-9,24H2,1-2H3/t14-,17-,18-,21-/m1/s1.
What are the key properties of 1-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyrimidin-2-ylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]cyclopentan-1-amine?
1-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyrimidin-2-ylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]cyclopentan-1-amine has a molecular weight of 449.52 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyrimidin-2-ylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]cyclopentan-1-amine is sourced from PubChem (CID 69468288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).