tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate

C32H34ClF3N6O5S — CID 146603686

IUPACtert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2c1
InChIInChI=1S/C32H34ClF3N6O5S/c1-31(2,3)47-30(43)39-21-11-9-20(10-12-21)38-29-37-17-19-15-18(16-23(27(19)41-29)32(34,35)36)22-13-14-26(40-28(22)46-4)42-48(44,45)25-8-6-5-7-24(25)33/h5-8,13-17,20-21H,9-12H2,1-4H3,(H,39,43)(H,40,42)(H,37,38,41)
InChIKeyGNJLLVQIFNCAHS-UHFFFAOYSA-N
MW707.18 g/mol
LogP7.42
Rot. Bonds8

About tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 146603686) has the molecular formula C32H34ClF3N6O5S and a molecular weight of 707.18 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate
PubChem CID146603686
Molecular FormulaC32H34ClF3N6O5S
Molecular Weight707.18 g/mol
Exact Mass706.20
IUPAC Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2c1
InChIInChI=1S/C32H34ClF3N6O5S/c1-31(2,3)47-30(43)39-21-11-9-20(10-12-21)38-29-37-17-19-15-18(16-23(27(19)41-29)32(34,35)36)22-13-14-26(40-28(22)46-4)42-48(44,45)25-8-6-5-7-24(25)33/h5-8,13-17,20-21H,9-12H2,1-4H3,(H,39,43)(H,40,42)(H,37,38,41)
InChIKeyGNJLLVQIFNCAHS-UHFFFAOYSA-N
XLogP7.42
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.18
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

US11840523, Lbc-00004 07
CID 163302460
US11840523, Lbc-00004 06
CID 163302461
US11840523, Lbc-00004 05
CID 137351762
US20250340530, Comparative Example 1
CID 156833099
US11912668, Example 33
CID 156833297
US11912668, Example 36
CID 163368989
US11912668, Example 37
CID 163369099
US11912668, Example 79
CID 164934596
US11912668, Example 76
CID 164934672
US11912668, Example 54
CID 164934698
US11912668, Example 55
CID 164934767
US11912668, Example 35
CID 164934768

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate (CID 146603686) is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate is COc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)ncc2c1.
What is the InChIKey of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is GNJLLVQIFNCAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3N6O5S/c1-31(2,3)47-30(43)39-21-11-9-20(10-12-21)38-29-37-17-19-15-18(16-23(27(19)41-29)32(34,35)36)22-13-14-26(40-28(22)46-4)42-48(44,45)25-8-6-5-7-24(25)33/h5-8,13-17,20-21H,9-12H2,1-4H3,(H,39,43)(H,40,42)(H,37,38,41).
What are the key properties of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 707.18 g/mol, XLogP of 7.42, 8 rotatable bonds, 3 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]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 146603686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).