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7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine

C21H19Cl2F2N3O3 — CID 167460590

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

IUPAC7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](c1cccc(OC(F)F)c1)C[C@H]2n1ccc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C21H19Cl2F2N3O3/c1-21(2)30-15-13(10-4-3-5-11(8-10)29-20(24)25)9-14(16(15)31-21)28-7-6-12-17(22)26-19(23)27-18(12)28/h3-8,13-16,20H,9H2,1-2H3/t13-,14-,15-,16+/m1/s1
InChIKeyBHGDVTQQDYJMCW-FPCVCCKLSA-N
MW470.30 g/mol
LogP5.59
Rot. Bonds4

About 7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine

7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine (PubChem CID 167460590) has the molecular formula C21H19Cl2F2N3O3 and a molecular weight of 470.30 g/mol. Its IUPAC name is 7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine
PubChem CID167460590
Molecular FormulaC21H19Cl2F2N3O3
Molecular Weight470.30 g/mol
Exact Mass469.08
IUPAC Name7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](c1cccc(OC(F)F)c1)C[C@H]2n1ccc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C21H19Cl2F2N3O3/c1-21(2)30-15-13(10-4-3-5-11(8-10)29-20(24)25)9-14(16(15)31-21)28-7-6-12-17(22)26-19(23)27-18(12)28/h3-8,13-16,20H,9H2,1-2H3/t13-,14-,15-,16+/m1/s1
InChIKeyBHGDVTQQDYJMCW-FPCVCCKLSA-N
XLogP5.59
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.30
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine (CID 167460590) is 7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](c1cccc(OC(F)F)c1)C[C@H]2n1ccc2c(Cl)nc(Cl)nc21.
What is the InChIKey of 7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine?
The InChIKey is BHGDVTQQDYJMCW-FPCVCCKLSA-N. The full InChI is InChI=1S/C21H19Cl2F2N3O3/c1-21(2)30-15-13(10-4-3-5-11(8-10)29-20(24)25)9-14(16(15)31-21)28-7-6-12-17(22)26-19(23)27-18(12)28/h3-8,13-16,20H,9H2,1-2H3/t13-,14-,15-,16+/m1/s1.
What are the key properties of 7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine?
7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine has a molecular weight of 470.30 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4R,6R,6aR)-6-[3-(difluoromethoxy)phenyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-2,4-dichloropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 167460590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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