tert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C25H27ClF3N5O2 — CID 177369103

IUPACtert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c(Cl)ccc(-c4cnccc4C(F)(F)F)c23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H27ClF3N5O2/c1-14-12-34(23(35)36-24(3,4)5)15(2)11-33(14)22-20-16(6-7-19(26)21(20)31-13-32-22)17-10-30-9-8-18(17)25(27,28)29/h6-10,13-15H,11-12H2,1-5H3/t14-,15+/m0/s1
InChIKeyLDNCGQUCDISBSD-LSDHHAIUSA-N
MW521.97 g/mol
LogP6.20
Rot. Bonds2

About tert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 177369103) has the molecular formula C25H27ClF3N5O2 and a molecular weight of 521.97 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID177369103
Molecular FormulaC25H27ClF3N5O2
Molecular Weight521.97 g/mol
Exact Mass521.18
IUPAC Nametert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c(Cl)ccc(-c4cnccc4C(F)(F)F)c23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H27ClF3N5O2/c1-14-12-34(23(35)36-24(3,4)5)15(2)11-33(14)22-20-16(6-7-19(26)21(20)31-13-32-22)17-10-30-9-8-18(17)25(27,28)29/h6-10,13-15H,11-12H2,1-5H3/t14-,15+/m0/s1
InChIKeyLDNCGQUCDISBSD-LSDHHAIUSA-N
XLogP6.20
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.97
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5S)-4-[5-(benzhydrylideneamino)-8-chloroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177369107
tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 135387432
tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175580598
tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580473
tert-butyl (2R,5S)-4-[7-(4-ethynyl-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177125508
tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580301
tert-butyl (2R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 154644346
tert-butyl (2R,5S)-2,5-dimethyl-4-(8-phenylquinazolin-4-yl)piperazine-1-carboxylate
CID 177369017
tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 175580617
tert-butyl (2S)-2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 175580619
tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 135387635
tert-butyl 4-[7-(4-chloro-2-pyridinyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580253

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 177369103) is tert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c(Cl)ccc(-c4cnccc4C(F)(F)F)c23)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is LDNCGQUCDISBSD-LSDHHAIUSA-N. The full InChI is InChI=1S/C25H27ClF3N5O2/c1-14-12-34(23(35)36-24(3,4)5)15(2)11-33(14)22-20-16(6-7-19(26)21(20)31-13-32-22)17-10-30-9-8-18(17)25(27,28)29/h6-10,13-15H,11-12H2,1-5H3/t14-,15+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 521.97 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 177369103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).