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

C36H45ClFN7O5 — CID 155050969

IUPACtert-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
SMILESCC(C)=NOc1ccc(C)c(-c2c(Cl)cc3c(N4CC(C)N(C(=O)OC(C)(C)C)CC4C)nc(OCCN4CCOCC4)nc3c2F)c1C#N
InChIInChI=1S/C36H45ClFN7O5/c1-21(2)42-50-28-10-9-22(3)29(26(28)18-39)30-27(37)17-25-32(31(30)38)40-34(48-16-13-43-11-14-47-15-12-43)41-33(25)44-19-24(5)45(20-23(44)4)35(46)49-36(6,7)8/h9-10,17,23-24H,11-16,19-20H2,1-8H3
InChIKeyCWRYCQRSPKAQHF-UHFFFAOYSA-N
MW710.25 g/mol
LogP6.59
Rot. Bonds8

About 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

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 (PubChem CID 155050969) has the molecular formula C36H45ClFN7O5 and a molecular weight of 710.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155050969
Molecular FormulaC36H45ClFN7O5
Molecular Weight710.25 g/mol
Exact Mass709.32
IUPAC Nametert-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
SMILESCC(C)=NOc1ccc(C)c(-c2c(Cl)cc3c(N4CC(C)N(C(=O)OC(C)(C)C)CC4C)nc(OCCN4CCOCC4)nc3c2F)c1C#N
InChIInChI=1S/C36H45ClFN7O5/c1-21(2)42-50-28-10-9-22(3)29(26(28)18-39)30-27(37)17-25-32(31(30)38)40-34(48-16-13-43-11-14-47-15-12-43)41-33(25)44-19-24(5)45(20-23(44)4)35(46)49-36(6,7)8/h9-10,17,23-24H,11-16,19-20H2,1-8H3
InChIKeyCWRYCQRSPKAQHF-UHFFFAOYSA-N
XLogP6.59
TPSA125.64 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.25
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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 (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 (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-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
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-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(1,2,4-triazol-4-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 137242736
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
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 137181414
1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylimidazol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 137242774
1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[2-(2-methylimidazol-1-yl)ethoxy]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 130209298
tert-butyl 2-[[1-[2-[7-bromo-6-chloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate
CID 156885206
tert-butyl (2R,5S)-4-(7-bromo-2-chloro-8-fluoro-6-methoxyquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 164903721

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=NOc1ccc(C)c(-c2c(Cl)cc3c(N4CC(C)N(C(=O)OC(C)(C)C)CC4C)nc(OCCN4CCOCC4)nc3c2F)c1C#N.
What is the InChIKey of 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?
The InChIKey is CWRYCQRSPKAQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClFN7O5/c1-21(2)42-50-28-10-9-22(3)29(26(28)18-39)30-27(37)17-25-32(31(30)38)40-34(48-16-13-43-11-14-47-15-12-43)41-33(25)44-19-24(5)45(20-23(44)4)35(46)49-36(6,7)8/h9-10,17,23-24H,11-16,19-20H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 710.25 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155050969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).