tert-butyl N-[4-[[ethynyl-[2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate

C26H32F3N5O3 — CID 69058158

IUPACtert-butyl N-[4-[[ethynyl-[2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
SMILESC#CN(CC1CCC(NC(=O)OC(C)(C)C)CC1)c1ccnc(NCc2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C26H32F3N5O3/c1-5-34(17-18-10-12-20(13-11-18)32-24(35)37-25(2,3)4)22-14-15-30-23(33-22)31-16-19-8-6-7-9-21(19)36-26(27,28)29/h1,6-9,14-15,18,20H,10-13,16-17H2,2-4H3,(H,32,35)(H,30,31,33)
InChIKeyANESDYZDUJHCJI-UHFFFAOYSA-N
MW519.57 g/mol
LogP5.47
Rot. Bonds8

About tert-butyl N-[4-[[ethynyl-[2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate

tert-butyl N-[4-[[ethynyl-[2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate (PubChem CID 69058158) has the molecular formula C26H32F3N5O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is tert-butyl N-[4-[[ethynyl-[2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[ethynyl-[2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
PubChem CID69058158
Molecular FormulaC26H32F3N5O3
Molecular Weight519.57 g/mol
Exact Mass519.25
IUPAC Nametert-butyl N-[4-[[ethynyl-[2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
SMILESC#CN(CC1CCC(NC(=O)OC(C)(C)C)CC1)c1ccnc(NCc2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C26H32F3N5O3/c1-5-34(17-18-10-12-20(13-11-18)32-24(35)37-25(2,3)4)22-14-15-30-23(33-22)31-16-19-8-6-7-9-21(19)36-26(27,28)29/h1,6-9,14-15,18,20H,10-13,16-17H2,2-4H3,(H,32,35)(H,30,31,33)
InChIKeyANESDYZDUJHCJI-UHFFFAOYSA-N
XLogP5.47
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[ethynyl-[2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[ethynyl-[2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate (CID 69058158) is tert-butyl N-[4-[[ethynyl-[2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[ethynyl-[2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[ethynyl-[2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate is C#CN(CC1CCC(NC(=O)OC(C)(C)C)CC1)c1ccnc(NCc2ccccc2OC(F)(F)F)n1.
What is the InChIKey of tert-butyl N-[4-[[ethynyl-[2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
The InChIKey is ANESDYZDUJHCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O3/c1-5-34(17-18-10-12-20(13-11-18)32-24(35)37-25(2,3)4)22-14-15-30-23(33-22)31-16-19-8-6-7-9-21(19)36-26(27,28)29/h1,6-9,14-15,18,20H,10-13,16-17H2,2-4H3,(H,32,35)(H,30,31,33).
What are the key properties of tert-butyl N-[4-[[ethynyl-[2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[ethynyl-[2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate has a molecular weight of 519.57 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[ethynyl-[2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 69058158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).