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

C20H24F2N6O — CID 129044777

IUPAC2-[6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-1-pyridin-2-ylethanol
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2cnn(CC(O)c3ccccn3)c2n1
InChIInChI=1S/C20H24F2N6O/c1-19(2,3)18-25-16(27-9-7-20(21,22)12-27)13-10-24-28(17(13)26-18)11-15(29)14-6-4-5-8-23-14/h4-6,8,10,15,29H,7,9,11-12H2,1-3H3
InChIKeyBPZNYLHCAKNDHI-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.10
Rot. Bonds4

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

2-[6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-1-pyridin-2-ylethanol (PubChem CID 129044777) has the molecular formula C20H24F2N6O and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-1-pyridin-2-ylethanol.

Molecular Properties

Compound Name2-[6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-1-pyridin-2-ylethanol
PubChem CID129044777
Molecular FormulaC20H24F2N6O
Molecular Weight402.45 g/mol
Exact Mass402.20
IUPAC Name2-[6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-1-pyridin-2-ylethanol
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2cnn(CC(O)c3ccccn3)c2n1
InChIInChI=1S/C20H24F2N6O/c1-19(2,3)18-25-16(27-9-7-20(21,22)12-27)13-10-24-28(17(13)26-18)11-15(29)14-6-4-5-8-23-14/h4-6,8,10,15,29H,7,9,11-12H2,1-3H3
InChIKeyBPZNYLHCAKNDHI-UHFFFAOYSA-N
XLogP3.10
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-1-pyridin-2-ylethanol?
The IUPAC name of 2-[6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-1-pyridin-2-ylethanol (CID 129044777) is 2-[6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-1-pyridin-2-ylethanol.
What is the SMILES notation for 2-[6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-1-pyridin-2-ylethanol?
The canonical SMILES for 2-[6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-1-pyridin-2-ylethanol is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2cnn(CC(O)c3ccccn3)c2n1.
What is the InChIKey of 2-[6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-1-pyridin-2-ylethanol?
The InChIKey is BPZNYLHCAKNDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O/c1-19(2,3)18-25-16(27-9-7-20(21,22)12-27)13-10-24-28(17(13)26-18)11-15(29)14-6-4-5-8-23-14/h4-6,8,10,15,29H,7,9,11-12H2,1-3H3.
What are the key properties of 2-[6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-1-pyridin-2-ylethanol?
2-[6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-1-pyridin-2-ylethanol has a molecular weight of 402.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-1-pyridin-2-ylethanol is sourced from PubChem (CID 129044777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).