7-[(3aR,6R,6aR)-6-[(1R,4R)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine

C22H20Cl2FN3O4 — CID 139488378

IUPAC7-[(3aR,6R,6aR)-6-[(1R,4R)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
SMILESCC1(C)O[C@@H]2[C@@H]([C@@H]3OC[C@H](F)c4cc(Cl)ccc43)OC(n3ccc4c(Cl)ncnc43)[C@@H]2O1
InChIInChI=1S/C22H20Cl2FN3O4/c1-22(2)31-17-16(15-11-4-3-10(23)7-13(11)14(25)8-29-15)30-21(18(17)32-22)28-6-5-12-19(24)26-9-27-20(12)28/h3-7,9,14-18,21H,8H2,1-2H3/t14-,15+,16+,17+,18+,21?/m0/s1
InChIKeyUODAGRLKWDJWAJ-OTFBAUINSA-N
MW480.32 g/mol
LogP4.94
Rot. Bonds2

About 7-[(3aR,6R,6aR)-6-[(1R,4R)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine

7-[(3aR,6R,6aR)-6-[(1R,4R)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine (PubChem CID 139488378) has the molecular formula C22H20Cl2FN3O4 and a molecular weight of 480.32 g/mol. Its IUPAC name is 7-[(3aR,6R,6aR)-6-[(1R,4R)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(3aR,6R,6aR)-6-[(1R,4R)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
PubChem CID139488378
Molecular FormulaC22H20Cl2FN3O4
Molecular Weight480.32 g/mol
Exact Mass479.08
IUPAC Name7-[(3aR,6R,6aR)-6-[(1R,4R)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
SMILESCC1(C)O[C@@H]2[C@@H]([C@@H]3OC[C@H](F)c4cc(Cl)ccc43)OC(n3ccc4c(Cl)ncnc43)[C@@H]2O1
InChIInChI=1S/C22H20Cl2FN3O4/c1-22(2)31-17-16(15-11-4-3-10(23)7-13(11)14(25)8-29-15)30-21(18(17)32-22)28-6-5-12-19(24)26-9-27-20(12)28/h3-7,9,14-18,21H,8H2,1-2H3/t14-,15+,16+,17+,18+,21?/m0/s1
InChIKeyUODAGRLKWDJWAJ-OTFBAUINSA-N
XLogP4.94
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(3aR,6R,6aR)-6-[(1R,4R)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

CID 122497021
CID 122497021
CID 168274283
CID 168274283
CID 135308090
CID 135308090
CID 139488372
CID 139488372
CID 139488381
CID 139488381
CID 139488414
CID 139488414
CID 122482742
CID 122482742
CID 122482849
CID 122482849
CID 122496932
CID 122496932
CID 122497036
CID 122497036
CID 122497038
CID 122497038
CID 139488164
CID 139488164

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,6R,6aR)-6-[(1R,4R)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(3aR,6R,6aR)-6-[(1R,4R)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine (CID 139488378) is 7-[(3aR,6R,6aR)-6-[(1R,4R)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(3aR,6R,6aR)-6-[(1R,4R)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(3aR,6R,6aR)-6-[(1R,4R)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine is CC1(C)O[C@@H]2[C@@H]([C@@H]3OC[C@H](F)c4cc(Cl)ccc43)OC(n3ccc4c(Cl)ncnc43)[C@@H]2O1.
What is the InChIKey of 7-[(3aR,6R,6aR)-6-[(1R,4R)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
The InChIKey is UODAGRLKWDJWAJ-OTFBAUINSA-N. The full InChI is InChI=1S/C22H20Cl2FN3O4/c1-22(2)31-17-16(15-11-4-3-10(23)7-13(11)14(25)8-29-15)30-21(18(17)32-22)28-6-5-12-19(24)26-9-27-20(12)28/h3-7,9,14-18,21H,8H2,1-2H3/t14-,15+,16+,17+,18+,21?/m0/s1.
What are the key properties of 7-[(3aR,6R,6aR)-6-[(1R,4R)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine?
7-[(3aR,6R,6aR)-6-[(1R,4R)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine has a molecular weight of 480.32 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,6R,6aR)-6-[(1R,4R)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 139488378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).