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

C17H22F2N8 — CID 85468857

IUPAC6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine
SMILESCn1nncc1Cn1ncc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C17H22F2N8/c1-16(2,3)15-22-13(26-6-5-17(18,19)10-26)12-8-21-27(14(12)23-15)9-11-7-20-24-25(11)4/h7-8H,5-6,9-10H2,1-4H3
InChIKeyUHCDGNPQERWNGN-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.15
Rot. Bonds3

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

6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 85468857) has the molecular formula C17H22F2N8 and a molecular weight of 376.42 g/mol. Its IUPAC name is 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine
PubChem CID85468857
Molecular FormulaC17H22F2N8
Molecular Weight376.42 g/mol
Exact Mass376.19
IUPAC Name6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine
SMILESCn1nncc1Cn1ncc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C17H22F2N8/c1-16(2,3)15-22-13(26-6-5-17(18,19)10-26)12-8-21-27(14(12)23-15)9-11-7-20-24-25(11)4/h7-8H,5-6,9-10H2,1-4H3
InChIKeyUHCDGNPQERWNGN-UHFFFAOYSA-N
XLogP2.15
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine (CID 85468857) is 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine is Cn1nncc1Cn1ncc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21.
What is the InChIKey of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is UHCDGNPQERWNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N8/c1-16(2,3)15-22-13(26-6-5-17(18,19)10-26)12-8-21-27(14(12)23-15)9-11-7-20-24-25(11)4/h7-8H,5-6,9-10H2,1-4H3.
What are the key properties of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine?
6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 376.42 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 85468857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).