[(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]-(4-fluorophenyl)methanol

C20H19ClFN3O4 — CID 122669425

IUPAC[(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]-(4-fluorophenyl)methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)c1ccc(F)cc1)O[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C20H19ClFN3O4/c1-20(2)28-15-14(13(26)10-3-5-11(22)6-4-10)27-19(16(15)29-20)25-8-7-12-17(21)23-9-24-18(12)25/h3-9,13-16,19,26H,1-2H3/t13?,14-,15-,16-,19-/m1/s1
InChIKeyBJCRILKOCNGCEQ-TVKLTONJSA-N
MW419.84 g/mol
LogP3.37
Rot. Bonds3

About [(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]-(4-fluorophenyl)methanol

[(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]-(4-fluorophenyl)methanol (PubChem CID 122669425) has the molecular formula C20H19ClFN3O4 and a molecular weight of 419.84 g/mol. Its IUPAC name is [(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]-(4-fluorophenyl)methanol.

Molecular Properties

Compound Name[(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]-(4-fluorophenyl)methanol
PubChem CID122669425
Molecular FormulaC20H19ClFN3O4
Molecular Weight419.84 g/mol
Exact Mass419.10
IUPAC Name[(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]-(4-fluorophenyl)methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)c1ccc(F)cc1)O[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C20H19ClFN3O4/c1-20(2)28-15-14(13(26)10-3-5-11(22)6-4-10)27-19(16(15)29-20)25-8-7-12-17(21)23-9-24-18(12)25/h3-9,13-16,19,26H,1-2H3/t13?,14-,15-,16-,19-/m1/s1
InChIKeyBJCRILKOCNGCEQ-TVKLTONJSA-N
XLogP3.37
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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]-(4-fluorophenyl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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]-(4-fluorophenyl)methanol?
The IUPAC name of [(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]-(4-fluorophenyl)methanol (CID 122669425) is [(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]-(4-fluorophenyl)methanol.
What is the SMILES notation for [(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]-(4-fluorophenyl)methanol?
The canonical SMILES for [(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]-(4-fluorophenyl)methanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)c1ccc(F)cc1)O[C@H]2n1ccc2c(Cl)ncnc21.
What is the InChIKey of [(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]-(4-fluorophenyl)methanol?
The InChIKey is BJCRILKOCNGCEQ-TVKLTONJSA-N. The full InChI is InChI=1S/C20H19ClFN3O4/c1-20(2)28-15-14(13(26)10-3-5-11(22)6-4-10)27-19(16(15)29-20)25-8-7-12-17(21)23-9-24-18(12)25/h3-9,13-16,19,26H,1-2H3/t13?,14-,15-,16-,19-/m1/s1.
What are the key properties of [(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]-(4-fluorophenyl)methanol?
[(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]-(4-fluorophenyl)methanol has a molecular weight of 419.84 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]-(4-fluorophenyl)methanol is sourced from PubChem (CID 122669425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).