tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride

C32H33Cl3F6N8O4 — CID 159594211

IUPACtert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)C(=O)OC(C)(C)C.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl
InChIInChI=1S/C21H24ClF3N4O4.C11H8ClF3N4.ClH/c1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)11-12-7-15(26-10-14(12)22)13-8-27-16(28-9-13)21(23,24)25;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15;/h7-10H,11H2,1-6H3;1,3-5H,2,16H2;1H
InChIKeyAUYPSUAXEVWRPV-UHFFFAOYSA-N
MW814.01 g/mol
LogP8.97
Rot. Bonds5

About tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride

tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride (PubChem CID 159594211) has the molecular formula C32H33Cl3F6N8O4 and a molecular weight of 814.01 g/mol. Its IUPAC name is tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride
PubChem CID159594211
Molecular FormulaC32H33Cl3F6N8O4
Molecular Weight814.01 g/mol
Exact Mass812.16
IUPAC Nametert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)C(=O)OC(C)(C)C.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl
InChIInChI=1S/C21H24ClF3N4O4.C11H8ClF3N4.ClH/c1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)11-12-7-15(26-10-14(12)22)13-8-27-16(28-9-13)21(23,24)25;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15;/h7-10H,11H2,1-6H3;1,3-5H,2,16H2;1H
InChIKeyAUYPSUAXEVWRPV-UHFFFAOYSA-N
XLogP8.97
TPSA159.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.01
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride with MolForge

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Related Compounds

Tert-butyl 4-(5'-chloro-6-(3-fluorobenzylamino)-2,4'-bipyridin-2'-yl-amino)piperidine-1-carboxylate
CID 66936988
1,1-Dimethylethyl (3R)-3-{[(7-chloro-1,6-naphthyridin-5-yl)amino]methyl}-3-fluoro-1-piperidinecarboxylate
CID 86676801
4-{4-(3-chloro-4-fluoro-phenyl)-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-2-yl}-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 57761075
4-{4-(3-Chloro-4-fluoro-phenyl)-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-2-yl}-3-oxo-piperazine-1-carboxylic acid tert-butyl ester
CID 57761145
4-{4-(3-Chloro-4-fluoro-phenyl)-6-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-pyrimidin-2-yl}-piperidine-1-carboxylic acid tert-butyl ester
CID 57761677
Tert-butyl 4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]piperidine-1-carboxylate
CID 58127400
tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 58866044
tert-butyl 4-[4-[6-chloro-7-[4-[[6-(trifluoromethyl)pyridin-3-yl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]piperazine-1-carboxylate
CID 69175635
[(1S,2S,4S)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-4-[[(1R,2R,4R)-4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid
CID 88919523
Tert-butyl 4-[[4-(6-chloropyridin-2-yl)-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
CID 89683771
Tert-butyl 4-[[2-(6-chloropyridin-2-yl)-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 117815987
tert-butyl N-[(tert-butoxy)carbonyl]-N-([5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl)carbamate
CID 122455854

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride?
The IUPAC name of tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride (CID 159594211) is tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride?
The canonical SMILES for tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride is CC(C)(C)OC(=O)N(Cc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)C(=O)OC(C)(C)C.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl.
What is the InChIKey of tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride?
The InChIKey is AUYPSUAXEVWRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O4.C11H8ClF3N4.ClH/c1-19(2,3)32-17(30)29(18(31)33-20(4,5)6)11-12-7-15(26-10-14(12)22)13-8-27-16(28-9-13)21(23,24)25;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15;/h7-10H,11H2,1-6H3;1,3-5H,2,16H2;1H.
What are the key properties of tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride?
tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride has a molecular weight of 814.01 g/mol, XLogP of 8.97, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride is sourced from PubChem (CID 159594211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).