7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-ethylpyrrolo[2,3-d]pyrimidine

C18H21N3O2 — CID 138687982

IUPAC7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-ethylpyrrolo[2,3-d]pyrimidine
SMILESC=CC1=C[C@@H](n2ccc3c(CC)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C18H21N3O2/c1-5-11-9-14(16-15(11)22-18(3,4)23-16)21-8-7-12-13(6-2)19-10-20-17(12)21/h5,7-10,14-16H,1,6H2,2-4H3/t14-,15-,16+/m1/s1
InChIKeyHIBFLOGXFIARBM-OAGGEKHMSA-N
MW311.39 g/mol
LogP3.18
Rot. Bonds3

About 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-ethylpyrrolo[2,3-d]pyrimidine

7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-ethylpyrrolo[2,3-d]pyrimidine (PubChem CID 138687982) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-ethylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-ethylpyrrolo[2,3-d]pyrimidine
PubChem CID138687982
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-ethylpyrrolo[2,3-d]pyrimidine
SMILESC=CC1=C[C@@H](n2ccc3c(CC)ncnc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C18H21N3O2/c1-5-11-9-14(16-15(11)22-18(3,4)23-16)21-8-7-12-13(6-2)19-10-20-17(12)21/h5,7-10,14-16H,1,6H2,2-4H3/t14-,15-,16+/m1/s1
InChIKeyHIBFLOGXFIARBM-OAGGEKHMSA-N
XLogP3.18
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-ethylpyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 138688008
7-[(3aR,6R,6aS)-4-(iodomethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 155399344
7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine;7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidine
CID 162083093
7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 167185638
7-[(3aR,6R,6aS)-4-ethenyl-2,2,3a-trimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 138748485
7-[[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy]-N-methylquinolin-2-amine
CID 138688344
7-[(3aR,4R,6aS)-6-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 146347428
7-[(3aS,4R,6aR)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 164518095
7-[(6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-5H-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 175156009
7-[(3aS,4R,6S,6aR)-2,2-dimethyl-6-prop-2-enyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134416984
7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-methylpyrrolo[2,3-d]pyrimidine
CID 167678915
7-[(3aR,4S,6R,6aS)-4-ethenyl-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine
CID 175066746

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-ethylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-ethylpyrrolo[2,3-d]pyrimidine (CID 138687982) is 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-ethylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-ethylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-ethylpyrrolo[2,3-d]pyrimidine is C=CC1=C[C@@H](n2ccc3c(CC)ncnc32)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-ethylpyrrolo[2,3-d]pyrimidine?
The InChIKey is HIBFLOGXFIARBM-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-5-11-9-14(16-15(11)22-18(3,4)23-16)21-8-7-12-13(6-2)19-10-20-17(12)21/h5,7-10,14-16H,1,6H2,2-4H3/t14-,15-,16+/m1/s1.
What are the key properties of 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-ethylpyrrolo[2,3-d]pyrimidine?
7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-ethylpyrrolo[2,3-d]pyrimidine has a molecular weight of 311.39 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,6R,6aS)-4-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-ethylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 138687982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).