7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine

C17H22ClN3O3 — CID 167586822

IUPAC7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine
SMILESCC[C@]1(C)O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@@]21C
InChIInChI=1S/C17H22ClN3O3/c1-6-16(4)17(5)11(22-15(2,3)24-17)14(23-16)21-8-7-10-12(18)19-9-20-13(10)21/h7-9,11,14H,6H2,1-5H3/t11-,14+,16-,17-/m0/s1
InChIKeyUSVGDJRQDIIEAN-ISGYEWALSA-N
MW351.83 g/mol
LogP3.69
Rot. Bonds2

About 7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine

7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine (PubChem CID 167586822) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is 7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine
PubChem CID167586822
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine
SMILESCC[C@]1(C)O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@@]21C
InChIInChI=1S/C17H22ClN3O3/c1-6-16(4)17(5)11(22-15(2,3)24-17)14(23-16)21-8-7-10-12(18)19-9-20-13(10)21/h7-9,11,14H,6H2,1-5H3/t11-,14+,16-,17-/m0/s1
InChIKeyUSVGDJRQDIIEAN-ISGYEWALSA-N
XLogP3.69
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 167995218
CID 167995218
7-[(3aR,6R,6aS)-4,4-diethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 165109181
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-[(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-[(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
[(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,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 122482752
7-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 122482754
[(1R,2S,5S,6R,7S)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-9,9-dimethyl-8,10-dioxatricyclo[5.3.0.02,5]dec-3-yn-2-yl]methanol
CID 155738628
[(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol
CID 137479731
[(3aS,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 163335506
[(3aS,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 165035307

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine (CID 167586822) is 7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine is CC[C@]1(C)O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@@]21C.
What is the InChIKey of 7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
The InChIKey is USVGDJRQDIIEAN-ISGYEWALSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-6-16(4)17(5)11(22-15(2,3)24-17)14(23-16)21-8-7-10-12(18)19-9-20-13(10)21/h7-9,11,14H,6H2,1-5H3/t11-,14+,16-,17-/m0/s1.
What are the key properties of 7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine has a molecular weight of 351.83 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 167586822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).