4-chloro-7-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine

C14H16Cl2FN3O — CID 118966313

IUPAC4-chloro-7-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine
SMILESCC[C@H]1OC(n2cc(F)c3c(Cl)ncnc32)[C@](C)(Cl)[C@@H]1C
InChIInChI=1S/C14H16Cl2FN3O/c1-4-9-7(2)14(3,16)13(21-9)20-5-8(17)10-11(15)18-6-19-12(10)20/h5-7,9,13H,4H2,1-3H3/t7-,9-,13?,14-/m1/s1
InChIKeyCNTAJYOYFBPDCT-NUTGARJGSA-N
MW332.21 g/mol
LogP4.16
Rot. Bonds2

About 4-chloro-7-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine

4-chloro-7-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine (PubChem CID 118966313) has the molecular formula C14H16Cl2FN3O and a molecular weight of 332.21 g/mol. Its IUPAC name is 4-chloro-7-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine
PubChem CID118966313
Molecular FormulaC14H16Cl2FN3O
Molecular Weight332.21 g/mol
Exact Mass331.07
IUPAC Name4-chloro-7-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine
SMILESCC[C@H]1OC(n2cc(F)c3c(Cl)ncnc32)[C@](C)(Cl)[C@@H]1C
InChIInChI=1S/C14H16Cl2FN3O/c1-4-9-7(2)14(3,16)13(21-9)20-5-8(17)10-11(15)18-6-19-12(10)20/h5-7,9,13H,4H2,1-3H3/t7-,9-,13?,14-/m1/s1
InChIKeyCNTAJYOYFBPDCT-NUTGARJGSA-N
XLogP4.16
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine (CID 118966313) is 4-chloro-7-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine is CC[C@H]1OC(n2cc(F)c3c(Cl)ncnc32)[C@](C)(Cl)[C@@H]1C.
What is the InChIKey of 4-chloro-7-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine?
The InChIKey is CNTAJYOYFBPDCT-NUTGARJGSA-N. The full InChI is InChI=1S/C14H16Cl2FN3O/c1-4-9-7(2)14(3,16)13(21-9)20-5-8(17)10-11(15)18-6-19-12(10)20/h5-7,9,13H,4H2,1-3H3/t7-,9-,13?,14-/m1/s1.
What are the key properties of 4-chloro-7-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine?
4-chloro-7-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine has a molecular weight of 332.21 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[(3R,4R,5R)-3-chloro-5-ethyl-3,4-dimethyloxolan-2-yl]-5-fluoropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118966313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).