7-(3,5-difluorophenyl)-N-(3,5-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine

C22H20F2N4O2 — CID 46290416

IUPAC7-(3,5-difluorophenyl)-N-(3,5-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(Nc2ncnc3c2c(C)c(C)n3-c2cc(F)cc(F)c2)cc(OC)c1
InChIInChI=1S/C22H20F2N4O2/c1-12-13(2)28(17-6-14(23)5-15(24)7-17)22-20(12)21(25-11-26-22)27-16-8-18(29-3)10-19(9-16)30-4/h5-11H,1-4H3,(H,25,26,27)
InChIKeyBZJQBMAGDCCEBR-UHFFFAOYSA-N
MW410.42 g/mol
LogP5.08
Rot. Bonds5

About 7-(3,5-difluorophenyl)-N-(3,5-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine

7-(3,5-difluorophenyl)-N-(3,5-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 46290416) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-N-(3,5-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3,5-difluorophenyl)-N-(3,5-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID46290416
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name7-(3,5-difluorophenyl)-N-(3,5-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(Nc2ncnc3c2c(C)c(C)n3-c2cc(F)cc(F)c2)cc(OC)c1
InChIInChI=1S/C22H20F2N4O2/c1-12-13(2)28(17-6-14(23)5-15(24)7-17)22-20(12)21(25-11-26-22)27-16-8-18(29-3)10-19(9-16)30-4/h5-11H,1-4H3,(H,25,26,27)
InChIKeyBZJQBMAGDCCEBR-UHFFFAOYSA-N
XLogP5.08
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.42
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)-N-(3,5-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(3,5-difluorophenyl)-N-(3,5-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine (CID 46290416) is 7-(3,5-difluorophenyl)-N-(3,5-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3,5-difluorophenyl)-N-(3,5-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3,5-difluorophenyl)-N-(3,5-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine is COc1cc(Nc2ncnc3c2c(C)c(C)n3-c2cc(F)cc(F)c2)cc(OC)c1.
What is the InChIKey of 7-(3,5-difluorophenyl)-N-(3,5-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BZJQBMAGDCCEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-12-13(2)28(17-6-14(23)5-15(24)7-17)22-20(12)21(25-11-26-22)27-16-8-18(29-3)10-19(9-16)30-4/h5-11H,1-4H3,(H,25,26,27).
What are the key properties of 7-(3,5-difluorophenyl)-N-(3,5-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
7-(3,5-difluorophenyl)-N-(3,5-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 410.42 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-difluorophenyl)-N-(3,5-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 46290416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).