tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C35H34F3N7O2 — CID 22346585

IUPACtert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(Nc1cc(-c2nc(C3=CCN(C(=O)OC(C)(C)C)CC3)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1
InChIInChI=1S/C35H34F3N7O2/c1-22(23-9-6-5-7-10-23)41-28-20-26(13-16-39-28)30-29(25-11-8-12-27(19-25)35(36,37)38)32-43-40-21-45(32)31(42-30)24-14-17-44(18-15-24)33(46)47-34(2,3)4/h5-14,16,19-22H,15,17-18H2,1-4H3,(H,39,41)
InChIKeyFXLKZZFVEGKHKH-UHFFFAOYSA-N
MW641.70 g/mol
LogP8.07
Rot. Bonds6

About tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 22346585) has the molecular formula C35H34F3N7O2 and a molecular weight of 641.70 g/mol. Its IUPAC name is tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID22346585
Molecular FormulaC35H34F3N7O2
Molecular Weight641.70 g/mol
Exact Mass641.27
IUPAC Nametert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(Nc1cc(-c2nc(C3=CCN(C(=O)OC(C)(C)C)CC3)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1
InChIInChI=1S/C35H34F3N7O2/c1-22(23-9-6-5-7-10-23)41-28-20-26(13-16-39-28)30-29(25-11-8-12-27(19-25)35(36,37)38)32-43-40-21-45(32)31(42-30)24-14-17-44(18-15-24)33(46)47-34(2,3)4/h5-14,16,19-22H,15,17-18H2,1-4H3,(H,39,41)
InChIKeyFXLKZZFVEGKHKH-UHFFFAOYSA-N
XLogP8.07
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

(R)-3-(6-(1-(4-fluorophenyl)-2-methylpropylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44159001
tert-butyl 4-[6-(4-{[(2-fluoroethyl)carbamoyl]amino}phenyl)-4-morpholin-4-yl-1Hpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605429
5-[5-amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one
CID 156821390
5-phenyl-N-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066387
Isobutyl4-(7-amino-3-(4-(4-methylpiperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenylcarbamate
CID 24762205
tert-butyl 5-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-1-carboxylate
CID 24905185
tert-butyl 5-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-1-carboxylate
CID 24905187
ethyl 4-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]piperazine-1-carboxylate
CID 44431998
N-(3-(3-(6-(2-(dimethylamino)ethylamino)pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 45375869
Isobutyl4-(7-amino-3-(3-(piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenylcarbamate
CID 46871756
1-(3-(2-(Pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 46883714
Isobutyl4-(7-amino-5-methyl-3-(3-(4-methylpiperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenylcarbamate
CID 46891184

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 22346585) is tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(Nc1cc(-c2nc(C3=CCN(C(=O)OC(C)(C)C)CC3)n3cnnc3c2-c2cccc(C(F)(F)F)c2)ccn1)c1ccccc1.
What is the InChIKey of tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is FXLKZZFVEGKHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O2/c1-22(23-9-6-5-7-10-23)41-28-20-26(13-16-39-28)30-29(25-11-8-12-27(19-25)35(36,37)38)32-43-40-21-45(32)31(42-30)24-14-17-44(18-15-24)33(46)47-34(2,3)4/h5-14,16,19-22H,15,17-18H2,1-4H3,(H,39,41).
What are the key properties of tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 641.70 g/mol, XLogP of 8.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 22346585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).