tert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate

C33H32F6N9O3+ — CID 123174161

IUPACtert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(c2cc(-c3cc(CN)ncn3)cnc2C(F)(F)F)C(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CC2CC21
InChIInChI=1S/C33H31F6N9O3/c1-31(2,3)51-30(50)48(25-8-19(13-42-28(25)33(37,38)39)23-9-20(11-40)44-15-47-23)24-6-18(24)7-26(48)29(49)43-14-21-10-22(46-16-45-21)17-4-5-27(41-12-17)32(34,35)36/h4-5,8-10,12-13,15-16,18,24,26H,6-7,11,14,40H2,1-3H3/p+1
InChIKeyZYAHWGHZXNPNFN-UHFFFAOYSA-O
MW716.67 g/mol
LogP5.61
Rot. Bonds7

About tert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 123174161) has the molecular formula C33H32F6N9O3+ and a molecular weight of 716.67 g/mol. Its IUPAC name is tert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID123174161
Molecular FormulaC33H32F6N9O3+
Molecular Weight716.67 g/mol
Exact Mass716.25
IUPAC Nametert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(c2cc(-c3cc(CN)ncn3)cnc2C(F)(F)F)C(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CC2CC21
InChIInChI=1S/C33H31F6N9O3/c1-31(2,3)51-30(50)48(25-8-19(13-42-28(25)33(37,38)39)23-9-20(11-40)44-15-47-23)24-6-18(24)7-26(48)29(49)43-14-21-10-22(46-16-45-21)17-4-5-27(41-12-17)32(34,35)36/h4-5,8-10,12-13,15-16,18,24,26H,6-7,11,14,40H2,1-3H3/p+1
InChIKeyZYAHWGHZXNPNFN-UHFFFAOYSA-O
XLogP5.61
TPSA158.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.67
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

[4-(4-Methylpiperazin-1-yl)piperidin-1-yl]-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone
CID 166634717
Tert-butyl 2-[4-[[4-[2-[3-(2-amino-2-oxoethyl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 68283010
1-[Cyclopropanecarbonyl-[5-(3-fluoro-4-pyridinyl)-6-pyrimidin-5-ylpyrazin-2-yl]amino]-2-(3-fluoro-2-pyrazin-2-yl-4-pyridinyl)-3-pyrazin-2-ylcyclopropane-1-carboxamide
CID 69174266
tert-butyl N-[4-[[4-[4-[2-(3,4-difluorophenyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 70885042
[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone
CID 70953492
[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 70953590
[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 70953591
[(3S)-3-[[4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohex-3-en-1-yl]amino]pyrrolidin-1-yl]-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone
CID 70953592
tert-butyl N-[4-[[4-fluoro-4-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carbonyl]piperidin-1-yl]methyl]-6-methyl-2-pyridinyl]carbamate
CID 71017036
tert-Butyl 4-(5-((4-(2-(1-carbamoylcyclopropyl)phenethyl)-5-(trifluoromethyl)pyrimidin-2-yl)amino)pyridin-2-yl)piperidine-1-carboxylate
CID 86712293
tert-Butyl 4-(5-((4-(2-(1-amino-1-oxopropan-2-yl)phenethyl)-5-(trifluoromethyl)pyrimidin-2-yl)amino)pyridin-2-yl)piperidine-1-carboxylate
CID 86712343
tert-Butyl 4-(5-((4-((2-(1-carbamoylcyclopropyl)phenyl)ethynyl)-5-(trifluoromethyl)pyrimidin-2-yl)amino)pyridin-2-yl)piperidine-1-carboxylate
CID 86712348

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate (CID 123174161) is tert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)[N+]1(c2cc(-c3cc(CN)ncn3)cnc2C(F)(F)F)C(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CC2CC21.
What is the InChIKey of tert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is ZYAHWGHZXNPNFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H31F6N9O3/c1-31(2,3)51-30(50)48(25-8-19(13-42-28(25)33(37,38)39)23-9-20(11-40)44-15-47-23)24-6-18(24)7-26(48)29(49)43-14-21-10-22(46-16-45-21)17-4-5-27(41-12-17)32(34,35)36/h4-5,8-10,12-13,15-16,18,24,26H,6-7,11,14,40H2,1-3H3/p+1.
What are the key properties of tert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 716.67 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 123174161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).