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

C34H41ClN6O4S — CID 138707065

IUPACtert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C34H41ClN6O4S/c1-7-22-18-23(27-16-17-30(37-21(27)2)40-46(43,44)29-11-9-8-10-28(29)35)19-24-20-36-32(39-31(22)24)38-25-12-14-26(15-13-25)41(6)33(42)45-34(3,4)5/h8-11,16-20,25-26H,7,12-15H2,1-6H3,(H,37,40)(H,36,38,39)
InChIKeyXYIVZOIVGKXHRR-UHFFFAOYSA-N
MW665.26 g/mol
LogP7.61
Rot. Bonds8

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

tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate (PubChem CID 138707065) has the molecular formula C34H41ClN6O4S and a molecular weight of 665.26 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
PubChem CID138707065
Molecular FormulaC34H41ClN6O4S
Molecular Weight665.26 g/mol
Exact Mass664.26
IUPAC Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
SMILESCCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C34H41ClN6O4S/c1-7-22-18-23(27-16-17-30(37-21(27)2)40-46(43,44)29-11-9-8-10-28(29)35)19-24-20-36-32(39-31(22)24)38-25-12-14-26(15-13-25)41(6)33(42)45-34(3,4)5/h8-11,16-20,25-26H,7,12-15H2,1-6H3,(H,37,40)(H,36,38,39)
InChIKeyXYIVZOIVGKXHRR-UHFFFAOYSA-N
XLogP7.61
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.26
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate (CID 138707065) is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-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]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate is CCc1cc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)nc2C)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]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The InChIKey is XYIVZOIVGKXHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN6O4S/c1-7-22-18-23(27-16-17-30(37-21(27)2)40-46(43,44)29-11-9-8-10-28(29)35)19-24-20-36-32(39-31(22)24)38-25-12-14-26(15-13-25)41(6)33(42)45-34(3,4)5/h8-11,16-20,25-26H,7,12-15H2,1-6H3,(H,37,40)(H,36,38,39).
What are the key properties of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 665.26 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 138707065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).