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

C34H43ClFN7O4 — CID 174998589

IUPACtert-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
SMILESCc1ccc2cnn(C)c2c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)nc(OCC3CN(C)CCO3)nc2c1F
InChIInChI=1S/C34H43ClFN7O4/c1-19-9-10-22-14-37-41(8)30(22)26(19)27-25(35)13-24-29(28(27)36)38-32(46-18-23-17-40(7)11-12-45-23)39-31(24)42-15-21(3)43(16-20(42)2)33(44)47-34(4,5)6/h9-10,13-14,20-21,23H,11-12,15-18H2,1-8H3/t20-,21+,23?/m0/s1
InChIKeyVFKXDDAVOCNCJP-ZOAFEQKISA-N
MW668.21 g/mol
LogP5.83
Rot. Bonds5

About 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

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 (PubChem CID 174998589) has the molecular formula C34H43ClFN7O4 and a molecular weight of 668.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID174998589
Molecular FormulaC34H43ClFN7O4
Molecular Weight668.21 g/mol
Exact Mass667.30
IUPAC Nametert-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
SMILESCc1ccc2cnn(C)c2c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)nc(OCC3CN(C)CCO3)nc2c1F
InChIInChI=1S/C34H43ClFN7O4/c1-19-9-10-22-14-37-41(8)30(22)26(19)27-25(35)13-24-29(28(27)36)38-32(46-18-23-17-40(7)11-12-45-23)39-31(24)42-15-21(3)43(16-20(42)2)33(44)47-34(4,5)6/h9-10,13-14,20-21,23H,11-12,15-18H2,1-8H3/t20-,21+,23?/m0/s1
InChIKeyVFKXDDAVOCNCJP-ZOAFEQKISA-N
XLogP5.83
TPSA98.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.21
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)-2-[(4-methylmorpholin-2-yl)methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 142484024
tert-butyl (2S,5S)-4-[6-chloro-8-fluoro-7-[6-methyl-1-[(2S)-oxan-2-yl]indazol-7-yl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 135387882
tert-butyl (2R,5R)-4-[7-bromo-6-chloro-8-fluoro-2-[[(2S)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperidine-1-carboxylate
CID 168819087
tert-butyl 4-[6-chloro-7-[2-cyano-6-methyl-3-(propan-2-ylideneamino)oxyphenyl]-8-fluoro-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 155050969
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
1-[(2R,5S)-4-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol
CID 142484014
1-[(5S)-4-[6-chloro-2-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(1,6-dimethylindazol-7-yl)-8-fluoroquinazolin-4-yl]-5-methyl-2-methylidenepiperazin-1-yl]prop-2-en-1-one
CID 142484023
potassium;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-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(3-iodo-5-methyl-2H-indazol-4-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-4-methylmorpholin-2-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate;deuterio(fluoro)methane;(5-methyl-1H-indazol-4-yl)boronic acid;[(2R)-4-methylmorpholin-2-yl]methanol;molecular iodine;oxolane;hydroxide
CID 159305691
3-tert-butyl-7-[6-chloro-7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid
CID 146597920
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 (2R,5R)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 174152320
1-[(2R,5S)-4-[6-chloro-2-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 130202023

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2cnn(C)c2c1-c1c(Cl)cc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]3C)nc(OCC3CN(C)CCO3)nc2c1F.
What is the InChIKey of 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?
The InChIKey is VFKXDDAVOCNCJP-ZOAFEQKISA-N. The full InChI is InChI=1S/C34H43ClFN7O4/c1-19-9-10-22-14-37-41(8)30(22)26(19)27-25(35)13-24-29(28(27)36)38-32(46-18-23-17-40(7)11-12-45-23)39-31(24)42-15-21(3)43(16-20(42)2)33(44)47-34(4,5)6/h9-10,13-14,20-21,23H,11-12,15-18H2,1-8H3/t20-,21+,23?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 668.21 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174998589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).