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

C18H24F2N8 — CID 85468855

IUPAC6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazolo[5,4-d]pyrimidine
SMILESCc1nnc(Cn2ncc3c(N4CCC(F)(F)C4)nc(C(C)(C)C)nc32)n1C
InChIInChI=1S/C18H24F2N8/c1-11-24-25-13(26(11)5)9-28-15-12(8-21-28)14(22-16(23-15)17(2,3)4)27-7-6-18(19,20)10-27/h8H,6-7,9-10H2,1-5H3
InChIKeyIOTYEWWHGCPISM-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.45
Rot. Bonds3

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

6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 85468855) has the molecular formula C18H24F2N8 and a molecular weight of 390.44 g/mol. Its IUPAC name is 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazolo[5,4-d]pyrimidine
PubChem CID85468855
Molecular FormulaC18H24F2N8
Molecular Weight390.44 g/mol
Exact Mass390.21
IUPAC Name6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazolo[5,4-d]pyrimidine
SMILESCc1nnc(Cn2ncc3c(N4CCC(F)(F)C4)nc(C(C)(C)C)nc32)n1C
InChIInChI=1S/C18H24F2N8/c1-11-24-25-13(26(11)5)9-28-15-12(8-21-28)14(22-16(23-15)17(2,3)4)27-7-6-18(19,20)10-27/h8H,6-7,9-10H2,1-5H3
InChIKeyIOTYEWWHGCPISM-UHFFFAOYSA-N
XLogP2.45
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazolo[5,4-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazolo[5,4-d]pyrimidine (CID 85468855) is 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazolo[5,4-d]pyrimidine is Cc1nnc(Cn2ncc3c(N4CCC(F)(F)C4)nc(C(C)(C)C)nc32)n1C.
What is the InChIKey of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is IOTYEWWHGCPISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N8/c1-11-24-25-13(26(11)5)9-28-15-12(8-21-28)14(22-16(23-15)17(2,3)4)27-7-6-18(19,20)10-27/h8H,6-7,9-10H2,1-5H3.
What are the key properties of 6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazolo[5,4-d]pyrimidine?
6-tert-butyl-4-(3,3-difluoropyrrolidin-1-yl)-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 390.44 g/mol, XLogP of 2.45, 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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 85468855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).