1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol

C20H16ClF2N5OS — CID 69208467

IUPAC1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
SMILESCC(O)CNc1nc(Sc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12
InChIInChI=1S/C20H16ClF2N5OS/c1-10(29)9-24-18-16-17(12-4-2-3-5-13(12)21)27-28-19(16)26-20(25-18)30-15-7-6-11(22)8-14(15)23/h2-8,10,29H,9H2,1H3,(H2,24,25,26,27,28)
InChIKeyZBYMOMVQSGNZLY-UHFFFAOYSA-N
MW447.90 g/mol
LogP4.90
Rot. Bonds6

About 1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol

1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol (PubChem CID 69208467) has the molecular formula C20H16ClF2N5OS and a molecular weight of 447.90 g/mol. Its IUPAC name is 1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
PubChem CID69208467
Molecular FormulaC20H16ClF2N5OS
Molecular Weight447.90 g/mol
Exact Mass447.07
IUPAC Name1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol
SMILESCC(O)CNc1nc(Sc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12
InChIInChI=1S/C20H16ClF2N5OS/c1-10(29)9-24-18-16-17(12-4-2-3-5-13(12)21)27-28-19(16)26-20(25-18)30-15-7-6-11(22)8-14(15)23/h2-8,10,29H,9H2,1H3,(H2,24,25,26,27,28)
InChIKeyZBYMOMVQSGNZLY-UHFFFAOYSA-N
XLogP4.90
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol?
The IUPAC name of 1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol (CID 69208467) is 1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol?
The canonical SMILES for 1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol is CC(O)CNc1nc(Sc2ccc(F)cc2F)nc2n[nH]c(-c3ccccc3Cl)c12.
What is the InChIKey of 1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol?
The InChIKey is ZBYMOMVQSGNZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N5OS/c1-10(29)9-24-18-16-17(12-4-2-3-5-13(12)21)27-28-19(16)26-20(25-18)30-15-7-6-11(22)8-14(15)23/h2-8,10,29H,9H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol?
1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol has a molecular weight of 447.90 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 69208467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).