4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine

C20H16F2N4O2S — CID 32793666

IUPAC4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCOc1cc(CSc2ncnc3c2cnn3-c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C20H16F2N4O2S/c1-27-17-9-13(7-8-16(17)28-20(21)22)11-29-19-15-10-25-26(18(15)23-12-24-19)14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3
InChIKeyVHWUMMHYILKKRZ-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.72
Rot. Bonds7

About 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine

4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 32793666) has the molecular formula C20H16F2N4O2S and a molecular weight of 414.44 g/mol. Its IUPAC name is 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID32793666
Molecular FormulaC20H16F2N4O2S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Name4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCOc1cc(CSc2ncnc3c2cnn3-c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C20H16F2N4O2S/c1-27-17-9-13(7-8-16(17)28-20(21)22)11-29-19-15-10-25-26(18(15)23-12-24-19)14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3
InChIKeyVHWUMMHYILKKRZ-UHFFFAOYSA-N
XLogP4.72
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 52727162
4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
CID 16507685
1-(2,5-dimethoxyphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1154690
2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16507574
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 17463934
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]pyrazin-2-amine
CID 106679000
5-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 1079805
2-cyclopropyl-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]quinazoline
CID 24579298
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxyacetamide
CID 4826927
2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinoline
CID 112797709
methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate
CID 7199695
3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38867066

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 32793666) is 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine is COc1cc(CSc2ncnc3c2cnn3-c2ccccc2)ccc1OC(F)F.
What is the InChIKey of 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is VHWUMMHYILKKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O2S/c1-27-17-9-13(7-8-16(17)28-20(21)22)11-29-19-15-10-25-26(18(15)23-12-24-19)14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3.
What are the key properties of 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine?
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 414.44 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 32793666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).