tert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate

C32H36F3N5O3 — CID 69058155

IUPACtert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C#Cc2ccccc2)CC1
InChIInChI=1S/C32H36F3N5O3/c1-31(2,3)43-30(41)39-26-17-14-23(15-18-26)19-36-28-25(16-13-22-9-5-4-6-10-22)21-38-29(40-28)37-20-24-11-7-8-12-27(24)42-32(33,34)35/h4-12,21,23,26H,14-15,17-20H2,1-3H3,(H,39,41)(H2,36,37,38,40)
InChIKeyUMMTVYPPIJANGC-UHFFFAOYSA-N
MW595.67 g/mol
LogP6.88
Rot. Bonds8

About tert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate

tert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate (PubChem CID 69058155) has the molecular formula C32H36F3N5O3 and a molecular weight of 595.67 g/mol. Its IUPAC name is tert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
PubChem CID69058155
Molecular FormulaC32H36F3N5O3
Molecular Weight595.67 g/mol
Exact Mass595.28
IUPAC Nametert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C#Cc2ccccc2)CC1
InChIInChI=1S/C32H36F3N5O3/c1-31(2,3)43-30(41)39-26-17-14-23(15-18-26)19-36-28-25(16-13-22-9-5-4-6-10-22)21-38-29(40-28)37-20-24-11-7-8-12-27(24)42-32(33,34)35/h4-12,21,23,26H,14-15,17-20H2,1-3H3,(H,39,41)(H2,36,37,38,40)
InChIKeyUMMTVYPPIJANGC-UHFFFAOYSA-N
XLogP6.88
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate (CID 69058155) is tert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2C#Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
The InChIKey is UMMTVYPPIJANGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O3/c1-31(2,3)43-30(41)39-26-17-14-23(15-18-26)19-36-28-25(16-13-22-9-5-4-6-10-22)21-38-29(40-28)37-20-24-11-7-8-12-27(24)42-32(33,34)35/h4-12,21,23,26H,14-15,17-20H2,1-3H3,(H,39,41)(H2,36,37,38,40).
What are the key properties of tert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate has a molecular weight of 595.67 g/mol, XLogP of 6.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 69058155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).