1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol

C21H20F2N6OS — CID 18567026

IUPAC1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESCC(O)CNc1nc(Nc2ccc(SC(F)F)cc2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C21H20F2N6OS/c1-13(30)11-24-21-27-18(26-14-7-9-16(10-8-14)31-20(22)23)17-12-25-29(19(17)28-21)15-5-3-2-4-6-15/h2-10,12-13,20,30H,11H2,1H3,(H2,24,26,27,28)
InChIKeyYVWNLOFYJFGGJR-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.67
Rot. Bonds8

About 1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol

1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol (PubChem CID 18567026) has the molecular formula C21H20F2N6OS and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
PubChem CID18567026
Molecular FormulaC21H20F2N6OS
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
SMILESCC(O)CNc1nc(Nc2ccc(SC(F)F)cc2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C21H20F2N6OS/c1-13(30)11-24-21-27-18(26-14-7-9-16(10-8-14)31-20(22)23)17-12-25-29(19(17)28-21)15-5-3-2-4-6-15/h2-10,12-13,20,30H,11H2,1H3,(H2,24,26,27,28)
InChIKeyYVWNLOFYJFGGJR-UHFFFAOYSA-N
XLogP4.67
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The IUPAC name of 1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol (CID 18567026) is 1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The canonical SMILES for 1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol is CC(O)CNc1nc(Nc2ccc(SC(F)F)cc2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol?
The InChIKey is YVWNLOFYJFGGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6OS/c1-13(30)11-24-21-27-18(26-14-7-9-16(10-8-14)31-20(22)23)17-12-25-29(19(17)28-21)15-5-3-2-4-6-15/h2-10,12-13,20,30H,11H2,1H3,(H2,24,26,27,28).
What are the key properties of 1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol?
1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol has a molecular weight of 442.50 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(difluoromethylsulfanyl)anilino]-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol is sourced from PubChem (CID 18567026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).