tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(3,3,3-trifluoropropylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate

C30H39F3N6O5S — CID 167070407

IUPACtert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(3,3,3-trifluoropropylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)nc2OC)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C30H39F3N6O5S/c1-6-18-15-19(23-11-12-24(37-26(23)43-5)39-45(41,42)14-13-30(31,32)33)16-20-17-34-27(38-25(18)20)35-21-7-9-22(10-8-21)36-28(40)44-29(2,3)4/h11-12,15-17,21-22H,6-10,13-14H2,1-5H3,(H,36,40)(H,37,39)(H,34,35,38)
InChIKeyLREGUSFUXILGHD-UHFFFAOYSA-N
MW652.74 g/mol
LogP6.20
Rot. Bonds10

About tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(3,3,3-trifluoropropylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(3,3,3-trifluoropropylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 167070407) has the molecular formula C30H39F3N6O5S and a molecular weight of 652.74 g/mol. Its IUPAC name is tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(3,3,3-trifluoropropylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(3,3,3-trifluoropropylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate
PubChem CID167070407
Molecular FormulaC30H39F3N6O5S
Molecular Weight652.74 g/mol
Exact Mass652.27
IUPAC Nametert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(3,3,3-trifluoropropylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)nc2OC)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C30H39F3N6O5S/c1-6-18-15-19(23-11-12-24(37-26(23)43-5)39-45(41,42)14-13-30(31,32)33)16-20-17-34-27(38-25(18)20)35-21-7-9-22(10-8-21)36-28(40)44-29(2,3)4/h11-12,15-17,21-22H,6-10,13-14H2,1-5H3,(H,36,40)(H,37,39)(H,34,35,38)
InChIKeyLREGUSFUXILGHD-UHFFFAOYSA-N
XLogP6.20
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(3,3,3-trifluoropropylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(3,3,3-trifluoropropylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate (CID 167070407) is tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(3,3,3-trifluoropropylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(3,3,3-trifluoropropylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(3,3,3-trifluoropropylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate is CCc1cc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)nc2OC)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(3,3,3-trifluoropropylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is LREGUSFUXILGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N6O5S/c1-6-18-15-19(23-11-12-24(37-26(23)43-5)39-45(41,42)14-13-30(31,32)33)16-20-17-34-27(38-25(18)20)35-21-7-9-22(10-8-21)36-28(40)44-29(2,3)4/h11-12,15-17,21-22H,6-10,13-14H2,1-5H3,(H,36,40)(H,37,39)(H,34,35,38).
What are the key properties of tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(3,3,3-trifluoropropylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(3,3,3-trifluoropropylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 652.74 g/mol, XLogP of 6.20, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[8-ethyl-6-[2-methoxy-6-(3,3,3-trifluoropropylsulfonylamino)-3-pyridinyl]quinazolin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 167070407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).