tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate

C34H40ClFN6O5S — CID 138706866

IUPACtert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
SMILESCCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C34H40ClFN6O5S/c1-7-20-16-21(25-18-27(36)30(40-31(25)46-6)41-48(44,45)28-11-9-8-10-26(28)35)17-22-19-37-32(39-29(20)22)38-23-12-14-24(15-13-23)42(5)33(43)47-34(2,3)4/h8-11,16-19,23-24H,7,12-15H2,1-6H3,(H,40,41)(H,37,38,39)
InChIKeyKGINMFMVZKOYMF-UHFFFAOYSA-N
MW699.25 g/mol
LogP7.45
Rot. Bonds9

About tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate (PubChem CID 138706866) has the molecular formula C34H40ClFN6O5S and a molecular weight of 699.25 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
PubChem CID138706866
Molecular FormulaC34H40ClFN6O5S
Molecular Weight699.25 g/mol
Exact Mass698.25
IUPAC Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
SMILESCCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C34H40ClFN6O5S/c1-7-20-16-21(25-18-27(36)30(40-31(25)46-6)41-48(44,45)28-11-9-8-10-26(28)35)17-22-19-37-32(39-29(20)22)38-23-12-14-24(15-13-23)42(5)33(43)47-34(2,3)4/h8-11,16-19,23-24H,7,12-15H2,1-6H3,(H,40,41)(H,37,38,39)
InChIKeyKGINMFMVZKOYMF-UHFFFAOYSA-N
XLogP7.45
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.25
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate (CID 138706866) is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate is CCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The InChIKey is KGINMFMVZKOYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClFN6O5S/c1-7-20-16-21(25-18-27(36)30(40-31(25)46-6)41-48(44,45)28-11-9-8-10-26(28)35)17-22-19-37-32(39-29(20)22)38-23-12-14-24(15-13-23)42(5)33(43)47-34(2,3)4/h8-11,16-19,23-24H,7,12-15H2,1-6H3,(H,40,41)(H,37,38,39).
What are the key properties of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 699.25 g/mol, XLogP of 7.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 138706866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).