7-[(3aR,4R,6R,6aR)-6-[(1R,4S)-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 139488557

IUPAC7-[(3aR,4R,6R,6aR)-6-[(1R,4S)-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](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@@H]1OC[C@@H](F)c2cc(Cl)ccc21
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-/m1/s1
InChIKeyUODAGRLKWDJWAJ-MUAMTZDJSA-N
MW480.32 g/mol
LogP4.94
Rot. Bonds2

About 7-[(3aR,4R,6R,6aR)-6-[(1R,4S)-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,4R,6R,6aR)-6-[(1R,4S)-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 139488557) has the molecular formula C22H20Cl2FN3O4 and a molecular weight of 480.32 g/mol. Its IUPAC name is 7-[(3aR,4R,6R,6aR)-6-[(1R,4S)-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,4R,6R,6aR)-6-[(1R,4S)-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 CID139488557
Molecular FormulaC22H20Cl2FN3O4
Molecular Weight480.32 g/mol
Exact Mass479.08
IUPAC Name7-[(3aR,4R,6R,6aR)-6-[(1R,4S)-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](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@@H]1OC[C@@H](F)c2cc(Cl)ccc21
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-/m1/s1
InChIKeyUODAGRLKWDJWAJ-MUAMTZDJSA-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,4R,6R,6aR)-6-[(1R,4S)-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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Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4R,6R,6aR)-6-[(1R,4S)-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,4R,6R,6aR)-6-[(1R,4S)-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 139488557) is 7-[(3aR,4R,6R,6aR)-6-[(1R,4S)-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,4R,6R,6aR)-6-[(1R,4S)-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,4R,6R,6aR)-6-[(1R,4S)-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](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@@H]1OC[C@@H](F)c2cc(Cl)ccc21.
What is the InChIKey of 7-[(3aR,4R,6R,6aR)-6-[(1R,4S)-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-MUAMTZDJSA-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-/m1/s1.
What are the key properties of 7-[(3aR,4R,6R,6aR)-6-[(1R,4S)-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,4R,6R,6aR)-6-[(1R,4S)-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,4R,6R,6aR)-6-[(1R,4S)-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 139488557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).