6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(2-methylsulfonylphenyl)methyl]pyrazolo[5,4-d]pyrimidine

C21H25F2N5O2S — CID 85468793

IUPAC6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(2-methylsulfonylphenyl)methyl]pyrazolo[5,4-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2cnn(Cc3ccccc3S(C)(=O)=O)c2n1
InChIInChI=1S/C21H25F2N5O2S/c1-20(2,3)19-25-17(27-10-9-21(22,23)13-27)15-11-24-28(18(15)26-19)12-14-7-5-6-8-16(14)31(4,29)30/h5-8,11H,9-10,12-13H2,1-4H3
InChIKeyXNCRLZJDRSJNGA-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.42
Rot. Bonds4

About 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(2-methylsulfonylphenyl)methyl]pyrazolo[5,4-d]pyrimidine

6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(2-methylsulfonylphenyl)methyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 85468793) has the molecular formula C21H25F2N5O2S and a molecular weight of 449.53 g/mol. Its IUPAC name is 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(2-methylsulfonylphenyl)methyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(2-methylsulfonylphenyl)methyl]pyrazolo[5,4-d]pyrimidine
PubChem CID85468793
Molecular FormulaC21H25F2N5O2S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Name6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(2-methylsulfonylphenyl)methyl]pyrazolo[5,4-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2cnn(Cc3ccccc3S(C)(=O)=O)c2n1
InChIInChI=1S/C21H25F2N5O2S/c1-20(2,3)19-25-17(27-10-9-21(22,23)13-27)15-11-24-28(18(15)26-19)12-14-7-5-6-8-16(14)31(4,29)30/h5-8,11H,9-10,12-13H2,1-4H3
InChIKeyXNCRLZJDRSJNGA-UHFFFAOYSA-N
XLogP3.42
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(2-methylsulfonylphenyl)methyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(2-methylsulfonylphenyl)methyl]pyrazolo[5,4-d]pyrimidine (CID 85468793) is 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(2-methylsulfonylphenyl)methyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(2-methylsulfonylphenyl)methyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(2-methylsulfonylphenyl)methyl]pyrazolo[5,4-d]pyrimidine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2cnn(Cc3ccccc3S(C)(=O)=O)c2n1.
What is the InChIKey of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(2-methylsulfonylphenyl)methyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is XNCRLZJDRSJNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2S/c1-20(2,3)19-25-17(27-10-9-21(22,23)13-27)15-11-24-28(18(15)26-19)12-14-7-5-6-8-16(14)31(4,29)30/h5-8,11H,9-10,12-13H2,1-4H3.
What are the key properties of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(2-methylsulfonylphenyl)methyl]pyrazolo[5,4-d]pyrimidine?
6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(2-methylsulfonylphenyl)methyl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 449.53 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(2-methylsulfonylphenyl)methyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 85468793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).