2-[6-[(R)-[(3aR,4R,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]-hydroxymethyl]-3-chloro-2-fluorophenyl]ethanol

C22H22Cl2FN3O5 — CID 155181966

IUPAC2-[6-[(R)-[(3aR,4R,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]-hydroxymethyl]-3-chloro-2-fluorophenyl]ethanol
SMILESCC1(C)O[C@@H]2[C@H](O1)C([C@H](O)c1ccc(Cl)c(F)c1CCO)O[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C22H22Cl2FN3O5/c1-22(2)32-17-16(15(30)11-3-4-13(23)14(25)10(11)6-8-29)31-21(18(17)33-22)28-7-5-12-19(24)26-9-27-20(12)28/h3-5,7,9,15-18,21,29-30H,6,8H2,1-2H3/t15-,16?,17-,18-,21-/m1/s1
InChIKeyCRSCWYUDSHLGTG-IFDCQHRUSA-N
MW498.34 g/mol
LogP3.56
Rot. Bonds5

About 2-[6-[(R)-[(3aR,4R,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]-hydroxymethyl]-3-chloro-2-fluorophenyl]ethanol

2-[6-[(R)-[(3aR,4R,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]-hydroxymethyl]-3-chloro-2-fluorophenyl]ethanol (PubChem CID 155181966) has the molecular formula C22H22Cl2FN3O5 and a molecular weight of 498.34 g/mol. Its IUPAC name is 2-[6-[(R)-[(3aR,4R,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]-hydroxymethyl]-3-chloro-2-fluorophenyl]ethanol.

Molecular Properties

Compound Name2-[6-[(R)-[(3aR,4R,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]-hydroxymethyl]-3-chloro-2-fluorophenyl]ethanol
PubChem CID155181966
Molecular FormulaC22H22Cl2FN3O5
Molecular Weight498.34 g/mol
Exact Mass497.09
IUPAC Name2-[6-[(R)-[(3aR,4R,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]-hydroxymethyl]-3-chloro-2-fluorophenyl]ethanol
SMILESCC1(C)O[C@@H]2[C@H](O1)C([C@H](O)c1ccc(Cl)c(F)c1CCO)O[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C22H22Cl2FN3O5/c1-22(2)32-17-16(15(30)11-3-4-13(23)14(25)10(11)6-8-29)31-21(18(17)33-22)28-7-5-12-19(24)26-9-27-20(12)28/h3-5,7,9,15-18,21,29-30H,6,8H2,1-2H3/t15-,16?,17-,18-,21-/m1/s1
InChIKeyCRSCWYUDSHLGTG-IFDCQHRUSA-N
XLogP3.56
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.34
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[(R)-[(3aR,4R,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]-hydroxymethyl]-3-chloro-2-fluorophenyl]ethanol with MolForge

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Related Compounds

(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
6-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-2,3-difluorophenol
CID 139488552
(1R)-1-[(4R,6S,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethane-1,2-diol
CID 158864399
[(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]methyl 2-methylpropanoate
CID 169132844
[(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]dioxol-6-yl]-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chloro-3-fluorophenyl]methanone
CID 150374542
(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-pyrrolo[2,3-d]pyrimidin-7-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-fluorophenyl)methanol
CID 122482640
[(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]dioxol-6-yl]-(2-fluorophenyl)methanone
CID 122669456
(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
[(3aR,4R,6R,6aR)-4-[4-[bis[(4-methoxyphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[4-chloro-2-(hydroxymethyl)phenyl]methanol
CID 139488485
[(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]dioxol-6-yl]-(4-chloro-2-fluorophenyl)methanone
CID 122669403
4-[(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-carbonyl]benzonitrile
CID 122669467
4-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]benzonitrile
CID 122669412

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(R)-[(3aR,4R,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]-hydroxymethyl]-3-chloro-2-fluorophenyl]ethanol?
The IUPAC name of 2-[6-[(R)-[(3aR,4R,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]-hydroxymethyl]-3-chloro-2-fluorophenyl]ethanol (CID 155181966) is 2-[6-[(R)-[(3aR,4R,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]-hydroxymethyl]-3-chloro-2-fluorophenyl]ethanol.
What is the SMILES notation for 2-[6-[(R)-[(3aR,4R,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]-hydroxymethyl]-3-chloro-2-fluorophenyl]ethanol?
The canonical SMILES for 2-[6-[(R)-[(3aR,4R,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]-hydroxymethyl]-3-chloro-2-fluorophenyl]ethanol is CC1(C)O[C@@H]2[C@H](O1)C([C@H](O)c1ccc(Cl)c(F)c1CCO)O[C@H]2n1ccc2c(Cl)ncnc21.
What is the InChIKey of 2-[6-[(R)-[(3aR,4R,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]-hydroxymethyl]-3-chloro-2-fluorophenyl]ethanol?
The InChIKey is CRSCWYUDSHLGTG-IFDCQHRUSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O5/c1-22(2)32-17-16(15(30)11-3-4-13(23)14(25)10(11)6-8-29)31-21(18(17)33-22)28-7-5-12-19(24)26-9-27-20(12)28/h3-5,7,9,15-18,21,29-30H,6,8H2,1-2H3/t15-,16?,17-,18-,21-/m1/s1.
What are the key properties of 2-[6-[(R)-[(3aR,4R,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]-hydroxymethyl]-3-chloro-2-fluorophenyl]ethanol?
2-[6-[(R)-[(3aR,4R,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]-hydroxymethyl]-3-chloro-2-fluorophenyl]ethanol has a molecular weight of 498.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(R)-[(3aR,4R,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]-hydroxymethyl]-3-chloro-2-fluorophenyl]ethanol is sourced from PubChem (CID 155181966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).