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

C20H24F2N6 — CID 90398894

IUPAC6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(2-pyridin-2-ylethyl)pyrazolo[5,4-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2cnn(CCc3ccccn3)c2n1
InChIInChI=1S/C20H24F2N6/c1-19(2,3)18-25-16(27-11-8-20(21,22)13-27)15-12-24-28(17(15)26-18)10-7-14-6-4-5-9-23-14/h4-6,9,12H,7-8,10-11,13H2,1-3H3
InChIKeyGSJSAESQRUTJSU-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.61
Rot. Bonds4

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

6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(2-pyridin-2-ylethyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 90398894) has the molecular formula C20H24F2N6 and a molecular weight of 386.45 g/mol. Its IUPAC name is 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(2-pyridin-2-ylethyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(2-pyridin-2-ylethyl)pyrazolo[5,4-d]pyrimidine
PubChem CID90398894
Molecular FormulaC20H24F2N6
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(2-pyridin-2-ylethyl)pyrazolo[5,4-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2cnn(CCc3ccccn3)c2n1
InChIInChI=1S/C20H24F2N6/c1-19(2,3)18-25-16(27-11-8-20(21,22)13-27)15-12-24-28(17(15)26-18)10-7-14-6-4-5-9-23-14/h4-6,9,12H,7-8,10-11,13H2,1-3H3
InChIKeyGSJSAESQRUTJSU-UHFFFAOYSA-N
XLogP3.61
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(2-pyridin-2-ylethyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(2-pyridin-2-ylethyl)pyrazolo[5,4-d]pyrimidine (CID 90398894) is 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(2-pyridin-2-ylethyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(2-pyridin-2-ylethyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(2-pyridin-2-ylethyl)pyrazolo[5,4-d]pyrimidine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2cnn(CCc3ccccn3)c2n1.
What is the InChIKey of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(2-pyridin-2-ylethyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is GSJSAESQRUTJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6/c1-19(2,3)18-25-16(27-11-8-20(21,22)13-27)15-12-24-28(17(15)26-18)10-7-14-6-4-5-9-23-14/h4-6,9,12H,7-8,10-11,13H2,1-3H3.
What are the key properties of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(2-pyridin-2-ylethyl)pyrazolo[5,4-d]pyrimidine?
6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(2-pyridin-2-ylethyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 386.45 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(2-pyridin-2-ylethyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 90398894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).