(R)-[(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]-(3-chloro-4-fluorophenyl)methanol

C20H18Cl2FN3O4 — CID 135307650

IUPAC(R)-[(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]-(3-chloro-4-fluorophenyl)methanol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@H](O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H18Cl2FN3O4/c1-20(2)29-15-14(13(27)9-3-4-12(23)11(21)7-9)28-19(16(15)30-20)26-6-5-10-17(22)24-8-25-18(10)26/h3-8,13-16,19,27H,1-2H3/t13-,14-,15-,16-,19-/m1/s1
InChIKeySWXPSJXASCWVBQ-DINLJIAVSA-N
MW454.29 g/mol
LogP4.03
Rot. Bonds3

About (R)-[(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]-(3-chloro-4-fluorophenyl)methanol

(R)-[(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]-(3-chloro-4-fluorophenyl)methanol (PubChem CID 135307650) has the molecular formula C20H18Cl2FN3O4 and a molecular weight of 454.29 g/mol. Its IUPAC name is (R)-[(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]-(3-chloro-4-fluorophenyl)methanol.

Molecular Properties

Compound Name(R)-[(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]-(3-chloro-4-fluorophenyl)methanol
PubChem CID135307650
Molecular FormulaC20H18Cl2FN3O4
Molecular Weight454.29 g/mol
Exact Mass453.07
IUPAC Name(R)-[(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]-(3-chloro-4-fluorophenyl)methanol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@H](O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H18Cl2FN3O4/c1-20(2)29-15-14(13(27)9-3-4-12(23)11(21)7-9)28-19(16(15)30-20)26-6-5-10-17(22)24-8-25-18(10)26/h3-8,13-16,19,27H,1-2H3/t13-,14-,15-,16-,19-/m1/s1
InChIKeySWXPSJXASCWVBQ-DINLJIAVSA-N
XLogP4.03
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (R)-[(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]-(3-chloro-4-fluorophenyl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-[(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]-(3-chloro-4-fluorophenyl)methanol?
The IUPAC name of (R)-[(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]-(3-chloro-4-fluorophenyl)methanol (CID 135307650) is (R)-[(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]-(3-chloro-4-fluorophenyl)methanol.
What is the SMILES notation for (R)-[(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]-(3-chloro-4-fluorophenyl)methanol?
The canonical SMILES for (R)-[(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]-(3-chloro-4-fluorophenyl)methanol is CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@H](O)c1ccc(F)c(Cl)c1.
What is the InChIKey of (R)-[(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]-(3-chloro-4-fluorophenyl)methanol?
The InChIKey is SWXPSJXASCWVBQ-DINLJIAVSA-N. The full InChI is InChI=1S/C20H18Cl2FN3O4/c1-20(2)29-15-14(13(27)9-3-4-12(23)11(21)7-9)28-19(16(15)30-20)26-6-5-10-17(22)24-8-25-18(10)26/h3-8,13-16,19,27H,1-2H3/t13-,14-,15-,16-,19-/m1/s1.
What are the key properties of (R)-[(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]-(3-chloro-4-fluorophenyl)methanol?
(R)-[(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]-(3-chloro-4-fluorophenyl)methanol has a molecular weight of 454.29 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(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]-(3-chloro-4-fluorophenyl)methanol is sourced from PubChem (CID 135307650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).