tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C25H34BrClFN5O4 — CID 135387780

IUPACtert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(OC[C@H]3CN(C)CCO3)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H34BrClFN5O4/c1-14-11-33(24(34)37-25(3,4)5)15(2)10-32(14)22-17-9-18(27)19(26)20(28)21(17)29-23(30-22)36-13-16-12-31(6)7-8-35-16/h9,14-16H,7-8,10-13H2,1-6H3/t14-,15+,16+/m0/s1
InChIKeyOYPIOBCZRXLHPH-ARFHVFGLSA-N
MW602.93 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 135387780) has the molecular formula C25H34BrClFN5O4 and a molecular weight of 602.93 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID135387780
Molecular FormulaC25H34BrClFN5O4
Molecular Weight602.93 g/mol
Exact Mass601.15
IUPAC Nametert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(OC[C@H]3CN(C)CCO3)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H34BrClFN5O4/c1-14-11-33(24(34)37-25(3,4)5)15(2)10-32(14)22-17-9-18(27)19(26)20(28)21(17)29-23(30-22)36-13-16-12-31(6)7-8-35-16/h9,14-16H,7-8,10-13H2,1-6H3/t14-,15+,16+/m0/s1
InChIKeyOYPIOBCZRXLHPH-ARFHVFGLSA-N
XLogP4.73
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.93
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-Piperazinecarboxylic acid, 4-(7-bromo-2,6-dichloro-8-fluoro-4-quinazolinyl)-, 1,1-dimethylethyl ester
CID 118010275
4-[7-Bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
CID 118010132
Tert-butyl 4-(7-bromo-6-chloro-2-(chloromethyl)-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010134
tert-Butyl 4-(7-bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylate
CID 118010195
tert-Butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241
Tert-butyl 4-(7-bromo-6-chloro-8-fluoro-2-(hydroxymethyl) quinazolin-4-yl)piperazine-1-carboxylate
CID 118010254
7-Bromo-4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-6-chloro-8-fluoroquinazoline-2-carboxylic acid
CID 118010267
4-[7-Bromo-6-chloro-8-fluoro-2-(hydroxymethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
CID 118010322
4-(7-Bromo-6-chloro-8-fluoro-2-formylquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010325
4-[7-Bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]-2-tert-butylpiperazine-1-carboxylic acid
CID 118010347
Tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethylamino]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 118010349
4-(7-Bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylic acid
CID 118010371

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 135387780) is tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2nc(OC[C@H]3CN(C)CCO3)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is OYPIOBCZRXLHPH-ARFHVFGLSA-N. The full InChI is InChI=1S/C25H34BrClFN5O4/c1-14-11-33(24(34)37-25(3,4)5)15(2)10-32(14)22-17-9-18(27)19(26)20(28)21(17)29-23(30-22)36-13-16-12-31(6)7-8-35-16/h9,14-16H,7-8,10-13H2,1-6H3/t14-,15+,16+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 602.93 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 135387780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).