5-tert-butyl-3-(cyclohexylmethyl)-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine

C19H28F2N6 — CID 86683303

IUPAC5-tert-butyl-3-(cyclohexylmethyl)-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(CC3CCCCC3)c2n1
InChIInChI=1S/C19H28F2N6/c1-18(2,3)17-22-15(26-10-9-19(20,21)12-26)14-16(23-17)27(25-24-14)11-13-7-5-4-6-8-13/h13H,4-12H2,1-3H3
InChIKeyQXFIXUDRIKCQHU-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.94
Rot. Bonds3

About 5-tert-butyl-3-(cyclohexylmethyl)-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine

5-tert-butyl-3-(cyclohexylmethyl)-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine (PubChem CID 86683303) has the molecular formula C19H28F2N6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 5-tert-butyl-3-(cyclohexylmethyl)-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-3-(cyclohexylmethyl)-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
PubChem CID86683303
Molecular FormulaC19H28F2N6
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Name5-tert-butyl-3-(cyclohexylmethyl)-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(CC3CCCCC3)c2n1
InChIInChI=1S/C19H28F2N6/c1-18(2,3)17-22-15(26-10-9-19(20,21)12-26)14-16(23-17)27(25-24-14)11-13-7-5-4-6-8-13/h13H,4-12H2,1-3H3
InChIKeyQXFIXUDRIKCQHU-UHFFFAOYSA-N
XLogP3.94
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1S)-1-cyclohexylethyl]-5-cyclopropyltriazolo[4,5-d]pyrimidin-7-amine
CID 70684672
2-Tert-butyl-9-(cyclohexylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)purine
CID 86764804
4-Methyl-1-{3-methyl-3H-[1,2,3]triazolo[4,5-D]pyrimidin-7-YL}piperidine
CID 7424084
9-Decyl-6-(1,2,4-triazol-1-yl)purine
CID 118709414
9-Dodecyl-6-(1,2,4-triazol-1-yl)purine
CID 118709415
3-Methyl-7-(3-methylpiperidino)-3H-[1,2,3]triazolo[4,5-D]pyrimidine
CID 16032289
5-(4-methylpiperidin-1-yl)-7-(pyrrolidin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 52907554
5-tert-Butyl-7-(3,3-difluoro-pyrrolidin-1-yl)-3-(2-methoxy-ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 71558204
5-tert-Butyl-7-(3,3-difluoro-pyrrolidin-1-yl)-3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 71558205
5-tert-Butyl-7-(3,3-difluoro-pyrrolidin-1-yl)-3-(2,2,2-trifluoro-ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 71558517
5-tert-Butyl-7-(3,3-difluoro-pyrrolidin-1-yl)-3-(3-methyl-oxetan-3-ylmethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 71559268
5-tert-Butyl-7-(3,3-difluoro-pyrrolidin-1-yl)-2-(1-methyl-1H-tetrazol-5-ylmethyl)-2H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 71575911

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(cyclohexylmethyl)-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-3-(cyclohexylmethyl)-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine (CID 86683303) is 5-tert-butyl-3-(cyclohexylmethyl)-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-3-(cyclohexylmethyl)-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-3-(cyclohexylmethyl)-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(CC3CCCCC3)c2n1.
What is the InChIKey of 5-tert-butyl-3-(cyclohexylmethyl)-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The InChIKey is QXFIXUDRIKCQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N6/c1-18(2,3)17-22-15(26-10-9-19(20,21)12-26)14-16(23-17)27(25-24-14)11-13-7-5-4-6-8-13/h13H,4-12H2,1-3H3.
What are the key properties of 5-tert-butyl-3-(cyclohexylmethyl)-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
5-tert-butyl-3-(cyclohexylmethyl)-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine has a molecular weight of 378.47 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(cyclohexylmethyl)-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 86683303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).