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

C22H21Cl2N3O4 — CID 139488504

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-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]1OCCc2cc(Cl)ccc21
InChIInChI=1S/C22H21Cl2N3O4/c1-22(2)30-17-16(15-13-4-3-12(23)9-11(13)6-8-28-15)29-21(18(17)31-22)27-7-5-14-19(24)25-10-26-20(14)27/h3-5,7,9-10,15-18,21H,6,8H2,1-2H3/t15-,16-,17-,18-,21-/m1/s1
InChIKeyRTMSLUCNIOQEJU-PDOZGGDVSA-N
MW462.33 g/mol
LogP4.47
Rot. Bonds2

About 7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-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)-6-chloro-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 139488504) has the molecular formula C22H21Cl2N3O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is 7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-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)-6-chloro-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 CID139488504
Molecular FormulaC22H21Cl2N3O4
Molecular Weight462.33 g/mol
Exact Mass461.09
IUPAC Name7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-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]1OCCc2cc(Cl)ccc21
InChIInChI=1S/C22H21Cl2N3O4/c1-22(2)30-17-16(15-13-4-3-12(23)9-11(13)6-8-28-15)29-21(18(17)31-22)27-7-5-14-19(24)25-10-26-20(14)27/h3-5,7,9-10,15-18,21H,6,8H2,1-2H3/t15-,16-,17-,18-,21-/m1/s1
InChIKeyRTMSLUCNIOQEJU-PDOZGGDVSA-N
XLogP4.47
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-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)-6-chloro-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)-6-chloro-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 139488504) is 7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-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)-6-chloro-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)-6-chloro-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]1OCCc2cc(Cl)ccc21.
What is the InChIKey of 7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-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 RTMSLUCNIOQEJU-PDOZGGDVSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c1-22(2)30-17-16(15-13-4-3-12(23)9-11(13)6-8-28-15)29-21(18(17)31-22)27-7-5-14-19(24)25-10-26-20(14)27/h3-5,7,9-10,15-18,21H,6,8H2,1-2H3/t15-,16-,17-,18-,21-/m1/s1.
What are the key properties of 7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-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)-6-chloro-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 462.33 g/mol, XLogP of 4.47, 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)-6-chloro-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 139488504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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