tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C27H40BrClN4O4 — CID 156507420

IUPACtert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(OC(C)(C)C)nc3c(OC(C)(C)C)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H40BrClN4O4/c1-15-14-33(24(34)37-27(9,10)11)16(2)13-32(15)22-17-12-18(29)19(28)21(35-25(3,4)5)20(17)30-23(31-22)36-26(6,7)8/h12,15-16H,13-14H2,1-11H3/t15-,16+/m0/s1
InChIKeyCJNORPFWZQFXJK-JKSUJKDBSA-N
MW600.00 g/mol
LogP7.23
Rot. Bonds3

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

tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 156507420) has the molecular formula C27H40BrClN4O4 and a molecular weight of 600.00 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID156507420
Molecular FormulaC27H40BrClN4O4
Molecular Weight600.00 g/mol
Exact Mass598.19
IUPAC Nametert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(OC(C)(C)C)nc3c(OC(C)(C)C)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H40BrClN4O4/c1-15-14-33(24(34)37-27(9,10)11)16(2)13-32(15)22-17-12-18(29)19(28)21(35-25(3,4)5)20(17)30-23(31-22)36-26(6,7)8/h12,15-16H,13-14H2,1-11H3/t15-,16+/m0/s1
InChIKeyCJNORPFWZQFXJK-JKSUJKDBSA-N
XLogP7.23
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.00
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 135387432
tert-butyl (2R,5S)-4-(7-bromo-2-chloro-8-fluoro-6-methoxyquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 164903721
tert-butyl (2R,5S)-4-[7-bromo-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 166489807
tert-butyl (2S,5S)-4-[(12R)-8-bromo-7-chloro-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 156507278
tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
CID 171484065
tert-butyl (2R)-4-[7-bromo-6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoroquinazolin-4-yl]-2-methylpiperazine-1-carboxylate
CID 145314755
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 (2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 174998589
tert-butyl (4R,7R)-15-bromo-16-chloro-4,14-dimethyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaene-5-carboxylate
CID 138721675
tert-butyl (2R,5S)-4-(3-chloro-4-isocyanophenyl)-2,5-dimethylpiperazine-1-carboxylate
CID 156663186
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 130202300

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 156507420) is tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2nc(OC(C)(C)C)nc3c(OC(C)(C)C)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-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is CJNORPFWZQFXJK-JKSUJKDBSA-N. The full InChI is InChI=1S/C27H40BrClN4O4/c1-15-14-33(24(34)37-27(9,10)11)16(2)13-32(15)22-17-12-18(29)19(28)21(35-25(3,4)5)20(17)30-23(31-22)36-26(6,7)8/h12,15-16H,13-14H2,1-11H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 600.00 g/mol, XLogP of 7.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2,8-bis[(2-methylpropan-2-yl)oxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 156507420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).