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

C32H36ClFN6O5S — CID 138706970

IUPACtert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1ccc2nc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)ncc2c1
InChIInChI=1S/C32H36ClFN6O5S/c1-32(2,3)45-31(41)40(4)22-13-11-21(12-14-22)36-30-35-18-20-16-19(10-15-26(20)37-30)23-17-25(34)28(38-29(23)44-5)39-46(42,43)27-9-7-6-8-24(27)33/h6-10,15-18,21-22H,11-14H2,1-5H3,(H,38,39)(H,35,36,37)
InChIKeyKALOUSRUMFASRC-UHFFFAOYSA-N
MW671.20 g/mol
LogP6.88
Rot. Bonds8

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

tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate (PubChem CID 138706970) has the molecular formula C32H36ClFN6O5S and a molecular weight of 671.20 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
PubChem CID138706970
Molecular FormulaC32H36ClFN6O5S
Molecular Weight671.20 g/mol
Exact Mass670.21
IUPAC Nametert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1ccc2nc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)ncc2c1
InChIInChI=1S/C32H36ClFN6O5S/c1-32(2,3)45-31(41)40(4)22-13-11-21(12-14-22)36-30-35-18-20-16-19(10-15-26(20)37-30)23-17-25(34)28(38-29(23)44-5)39-46(42,43)27-9-7-6-8-24(27)33/h6-10,15-18,21-22H,11-14H2,1-5H3,(H,38,39)(H,35,36,37)
InChIKeyKALOUSRUMFASRC-UHFFFAOYSA-N
XLogP6.88
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.20
LogP ≤ 56.88
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]quinazolin-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]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate (CID 138706970) is tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-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]quinazolin-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]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate is COc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1-c1ccc2nc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)ncc2c1.
What is the InChIKey of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
The InChIKey is KALOUSRUMFASRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN6O5S/c1-32(2,3)45-31(41)40(4)22-13-11-21(12-14-22)36-30-35-18-20-16-19(10-15-26(20)37-30)23-17-25(34)28(38-29(23)44-5)39-46(42,43)27-9-7-6-8-24(27)33/h6-10,15-18,21-22H,11-14H2,1-5H3,(H,38,39)(H,35,36,37).
What are the key properties of tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxy-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate has a molecular weight of 671.20 g/mol, XLogP of 6.88, 8 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]quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 138706970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).