tert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C33H35F3N8O3 — CID 10055016

IUPACtert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIInChI=1S/C33H35F3N8O3/c1-21-5-8-25(16-28(21)42-30-39-10-9-27(41-30)24-17-37-20-38-18-24)40-29(45)22-6-7-23(26(15-22)33(34,35)36)19-43-11-13-44(14-12-43)31(46)47-32(2,3)4/h5-10,15-18,20H,11-14,19H2,1-4H3,(H,40,45)(H,39,41,42)
InChIKeyJHDIONQKPNIMQK-UHFFFAOYSA-N
MW648.69 g/mol
LogP6.31
Rot. Bonds7

About tert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 10055016) has the molecular formula C33H35F3N8O3 and a molecular weight of 648.69 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID10055016
Molecular FormulaC33H35F3N8O3
Molecular Weight648.69 g/mol
Exact Mass648.28
IUPAC Nametert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIInChI=1S/C33H35F3N8O3/c1-21-5-8-25(16-28(21)42-30-39-10-9-27(41-30)24-17-37-20-38-18-24)40-29(45)22-6-7-23(26(15-22)33(34,35)36)19-43-11-13-44(14-12-43)31(46)47-32(2,3)4/h5-10,15-18,20H,11-14,19H2,1-4H3,(H,40,45)(H,39,41,42)
InChIKeyJHDIONQKPNIMQK-UHFFFAOYSA-N
XLogP6.31
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.69
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 10055016) is tert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is Cc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.
What is the InChIKey of tert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is JHDIONQKPNIMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N8O3/c1-21-5-8-25(16-28(21)42-30-39-10-9-27(41-30)24-17-37-20-38-18-24)40-29(45)22-6-7-23(26(15-22)33(34,35)36)19-43-11-13-44(14-12-43)31(46)47-32(2,3)4/h5-10,15-18,20H,11-14,19H2,1-4H3,(H,40,45)(H,39,41,42).
What are the key properties of tert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 648.69 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 10055016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).