5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine

C20H23ClF2N6 — CID 71576496

IUPAC5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
SMILESC[C@@H](c1ccccc1Cl)n1nc2nc(C(C)(C)C)nc(N3CCC(F)(F)C3)c2n1
InChIInChI=1S/C20H23ClF2N6/c1-12(13-7-5-6-8-14(13)21)29-26-15-16(27-29)24-18(19(2,3)4)25-17(15)28-10-9-20(22,23)11-28/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1
InChIKeyPJUQAFGQTRRVMU-LBPRGKRZSA-N
MW420.90 g/mol
LogP4.63
Rot. Bonds3

About 5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine

5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine (PubChem CID 71576496) has the molecular formula C20H23ClF2N6 and a molecular weight of 420.90 g/mol. Its IUPAC name is 5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
PubChem CID71576496
Molecular FormulaC20H23ClF2N6
Molecular Weight420.90 g/mol
Exact Mass420.16
IUPAC Name5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
SMILESC[C@@H](c1ccccc1Cl)n1nc2nc(C(C)(C)C)nc(N3CCC(F)(F)C3)c2n1
InChIInChI=1S/C20H23ClF2N6/c1-12(13-7-5-6-8-14(13)21)29-26-15-16(27-29)24-18(19(2,3)4)25-17(15)28-10-9-20(22,23)11-28/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1
InChIKeyPJUQAFGQTRRVMU-LBPRGKRZSA-N
XLogP4.63
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-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 5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine (CID 71576496) is 5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine is C[C@@H](c1ccccc1Cl)n1nc2nc(C(C)(C)C)nc(N3CCC(F)(F)C3)c2n1.
What is the InChIKey of 5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The InChIKey is PJUQAFGQTRRVMU-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23ClF2N6/c1-12(13-7-5-6-8-14(13)21)29-26-15-16(27-29)24-18(19(2,3)4)25-17(15)28-10-9-20(22,23)11-28/h5-8,12H,9-11H2,1-4H3/t12-/m0/s1.
What are the key properties of 5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine has a molecular weight of 420.90 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(1S)-1-(2-chlorophenyl)ethyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 71576496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).