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

C17H23F2N5O — CID 85468797

IUPAC6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2cnn(C3CCOC3)c2n1
InChIInChI=1S/C17H23F2N5O/c1-16(2,3)15-21-13(23-6-5-17(18,19)10-23)12-8-20-24(14(12)22-15)11-4-7-25-9-11/h8,11H,4-7,9-10H2,1-3H3
InChIKeyFWZBITXZEQTUKD-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.93
Rot. Bonds2

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

6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine (PubChem CID 85468797) has the molecular formula C17H23F2N5O and a molecular weight of 351.40 g/mol. Its IUPAC name is 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine
PubChem CID85468797
Molecular FormulaC17H23F2N5O
Molecular Weight351.40 g/mol
Exact Mass351.19
IUPAC Name6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2cnn(C3CCOC3)c2n1
InChIInChI=1S/C17H23F2N5O/c1-16(2,3)15-21-13(23-6-5-17(18,19)10-23)12-8-20-24(14(12)22-15)11-4-7-25-9-11/h8,11H,4-7,9-10H2,1-3H3
InChIKeyFWZBITXZEQTUKD-UHFFFAOYSA-N
XLogP2.93
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5,8-dimethyl-2-[2-[2-methyl-5-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 90017370
6-tert-Butyl-4-(3,3-difluoro-pyrrolidin-1-yl)-1-(1-methyl-1H-tetrazol-5-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 85468798
6-tert-Butyl-1-(1-cyclopropyl-1H-tetrazol-5-ylmethyl)-4-(3,3-difluoro-pyrrolidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine
CID 85468854
5,8-Dimethyl-2-[2-[2-methyl-5-[2-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 90017373
(3S)-1-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethyl-3-pyrrolidinamine
CID 56900331
6-tert-butyl-4-[3-(methoxymethyl)-1-pyrrolidinyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
CID 56903946
(3S)-1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N-dimethyl-3-pyrrolidinamine
CID 56906290
1-methyl-N-[(3R*,4R*)-4-(1-piperidinyl)tetrahydro-3-furanyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 56907243
1,6-dimethyl-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 56918843
1-methyl-6-propyl-N-[(3R,4R)-4-pyrrolidin-1-yloxolan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 70755081
5-Methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 165368531
(3'S*,4'S*)-1'-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,3'-bipyrrolidin-4'-ol
CID 56905786

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine (CID 85468797) is 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2cnn(C3CCOC3)c2n1.
What is the InChIKey of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is FWZBITXZEQTUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N5O/c1-16(2,3)15-21-13(23-6-5-17(18,19)10-23)12-8-20-24(14(12)22-15)11-4-7-25-9-11/h8,11H,4-7,9-10H2,1-3H3.
What are the key properties of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine?
6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 351.40 g/mol, XLogP of 2.93, 2 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-(oxolan-3-yl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 85468797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).