4-[5-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine

C30H27F3N8 — CID 90871537

IUPAC4-[5-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESC[C@H](Nc1cc(-c2nc(N3C[C@H]4CC3CN4)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1
InChIInChI=1S/C30H27F3N8/c1-18(19-6-3-2-4-7-19)37-25-13-21(10-11-34-25)27-26(20-8-5-9-22(12-20)30(31,32)33)28-39-36-17-41(28)29(38-27)40-16-23-14-24(40)15-35-23/h2-13,17-18,23-24,35H,14-16H2,1H3,(H,34,37)/t18-,23+,24?/m0/s1
InChIKeyQFBRWAGRDBOPKJ-HYECRXSHSA-N
MW556.60 g/mol
LogP5.60
Rot. Bonds6

About 4-[5-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine

4-[5-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine (PubChem CID 90871537) has the molecular formula C30H27F3N8 and a molecular weight of 556.60 g/mol. Its IUPAC name is 4-[5-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[5-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
PubChem CID90871537
Molecular FormulaC30H27F3N8
Molecular Weight556.60 g/mol
Exact Mass556.23
IUPAC Name4-[5-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
SMILESC[C@H](Nc1cc(-c2nc(N3C[C@H]4CC3CN4)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1
InChIInChI=1S/C30H27F3N8/c1-18(19-6-3-2-4-7-19)37-25-13-21(10-11-34-25)27-26(20-8-5-9-22(12-20)30(31,32)33)28-39-36-17-41(28)29(38-27)40-16-23-14-24(40)15-35-23/h2-13,17-18,23-24,35H,14-16H2,1H3,(H,34,37)/t18-,23+,24?/m0/s1
InChIKeyQFBRWAGRDBOPKJ-HYECRXSHSA-N
XLogP5.60
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

Avapritinib
CID 118023034
Savolitinib
CID 68289010
Vactosertib
CID 54766013
Amredobresib
CID 76072013
4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
CID 25195294
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70984064
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066096
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
PF-04981517
CID 71315139
Pyrazolo[1,5-b]pyridazine deriv. 92
CID 6539434
Pyrazolo[3,4-d]pyrimidine 3
CID 6539954
1-{1-[4-(3-phenyl-5-pyrimidin-2-ylpyridin-2-yl)benzyl]piperidin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11191934

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The IUPAC name of 4-[5-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine (CID 90871537) is 4-[5-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine.
What is the SMILES notation for 4-[5-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The canonical SMILES for 4-[5-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine is C[C@H](Nc1cc(-c2nc(N3C[C@H]4CC3CN4)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1.
What is the InChIKey of 4-[5-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
The InChIKey is QFBRWAGRDBOPKJ-HYECRXSHSA-N. The full InChI is InChI=1S/C30H27F3N8/c1-18(19-6-3-2-4-7-19)37-25-13-21(10-11-34-25)27-26(20-8-5-9-22(12-20)30(31,32)33)28-39-36-17-41(28)29(38-27)40-16-23-14-24(40)15-35-23/h2-13,17-18,23-24,35H,14-16H2,1H3,(H,34,37)/t18-,23+,24?/m0/s1.
What are the key properties of 4-[5-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine?
4-[5-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine has a molecular weight of 556.60 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine is sourced from PubChem (CID 90871537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).