[(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

C15H15ClFN3O3 — CID 138688017

IUPAC[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)C(CO)=C[C@H]2n1cc(F)c2c(Cl)ncnc21
InChIInChI=1S/C15H15ClFN3O3/c1-15(2)22-11-7(5-21)3-9(12(11)23-15)20-4-8(17)10-13(16)18-6-19-14(10)20/h3-4,6,9,11-12,21H,5H2,1-2H3/t9-,11-,12+/m1/s1
InChIKeyRNKNVBWFSCNQDU-JLLWLGSASA-N
MW339.75 g/mol
LogP2.22
Rot. Bonds2

About [(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

[(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 (PubChem CID 138688017) has the molecular formula C15H15ClFN3O3 and a molecular weight of 339.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID138688017
Molecular FormulaC15H15ClFN3O3
Molecular Weight339.75 g/mol
Exact Mass339.08
IUPAC Name[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)C(CO)=C[C@H]2n1cc(F)c2c(Cl)ncnc21
InChIInChI=1S/C15H15ClFN3O3/c1-15(2)22-11-7(5-21)3-9(12(11)23-15)20-4-8(17)10-13(16)18-6-19-14(10)20/h3-4,6,9,11-12,21H,5H2,1-2H3/t9-,11-,12+/m1/s1
InChIKeyRNKNVBWFSCNQDU-JLLWLGSASA-N
XLogP2.22
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.75
LogP ≤ 52.22
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-chloro-5-fluoropyrrolo[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-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
[(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-[(3aS,6R)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine
CID 140541615
[6-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 13118249
[(3aR,6R,6aS)-6-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane
CID 155738646
7-[(3aR,4R,6R,6aR)-6-[(4-fluorophenyl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloro-5-fluoropyrrolo[2,3-d]pyrimidine
CID 122482624
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
(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 71732232
(3R,4S)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89227848
4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-N-methoxy-N,2,2-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
CID 142750557
3-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one
CID 167698877
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)O[C@@H]2[C@H](O1)C(CO)=C[C@H]2n1cc(F)c2c(Cl)ncnc21.
What is the InChIKey of [(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?
The InChIKey is RNKNVBWFSCNQDU-JLLWLGSASA-N. The full InChI is InChI=1S/C15H15ClFN3O3/c1-15(2)22-11-7(5-21)3-9(12(11)23-15)20-4-8(17)10-13(16)18-6-19-14(10)20/h3-4,6,9,11-12,21H,5H2,1-2H3/t9-,11-,12+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 339.75 g/mol, XLogP of 2.22, 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-chloro-5-fluoropyrrolo[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 138688017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).