[(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

C15H16ClN3O3 — CID 138688008

IUPAC[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)C(CO)=C[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C15H16ClN3O3/c1-15(2)21-11-8(6-20)5-10(12(11)22-15)19-4-3-9-13(16)17-7-18-14(9)19/h3-5,7,10-12,20H,6H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyKWDPIPQGBLMCRP-UTUOFQBUSA-N
MW321.76 g/mol
LogP2.08
Rot. Bonds2

About [(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

[(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 (PubChem CID 138688008) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID138688008
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)C(CO)=C[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C15H16ClN3O3/c1-15(2)21-11-8(6-20)5-10(12(11)22-15)19-4-3-9-13(16)17-7-18-14(9)19/h3-5,7,10-12,20H,6H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyKWDPIPQGBLMCRP-UTUOFQBUSA-N
XLogP2.08
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 138688017
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
[6-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 13118249
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
[(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
[(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
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-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
CID 167995218
CID 167995218
(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde;[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;deuterioethane
CID 165097278
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)O[C@@H]2[C@H](O1)C(CO)=C[C@H]2n1ccc2c(Cl)ncnc21.
What is the InChIKey of [(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?
The InChIKey is KWDPIPQGBLMCRP-UTUOFQBUSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-15(2)21-11-8(6-20)5-10(12(11)22-15)19-4-3-9-13(16)17-7-18-14(9)19/h3-5,7,10-12,20H,6H2,1-2H3/t10-,11-,12+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 321.76 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 138688008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).