tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride

C47H65ClF4N12O8S2 — CID 159029052

IUPACtert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride
SMILESC=[N+](C)[C-]1C=CN(S(=O)(=O)NC(=O)OC(C)(C)C)C=C1.Cc1cc2ncnc(N3CCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC(F)(F)C3)c2cc1C.Cc1cc2ncnc(N3CCNCC(F)(F)C3)c2cc1C.Cl
InChIInChI=1S/C20H27F2N5O4S.C15H18F2N4.C12H19N3O4S.ClH/c1-13-8-15-16(9-14(13)2)23-12-24-17(15)26-6-7-27(11-20(21,22)10-26)32(29,30)25-18(28)31-19(3,4)5;1-10-5-12-13(6-11(10)2)19-9-20-14(12)21-4-3-18-7-15(16,17)8-21;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;/h8-9,12H,6-7,10-11H2,1-5H3,(H,25,28);5-6,9,18H,3-4,7-8H2,1-2H3;6-9H,4H2,1-3,5H3,(H,13,16);1H
InChIKeyQNXXEKGEXZWWKU-UHFFFAOYSA-N
MW1101.69 g/mol
LogP6.46
Rot. Bonds7

About tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride

tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride (PubChem CID 159029052) has the molecular formula C47H65ClF4N12O8S2 and a molecular weight of 1101.69 g/mol. Its IUPAC name is tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride
PubChem CID159029052
Molecular FormulaC47H65ClF4N12O8S2
Molecular Weight1101.69 g/mol
Exact Mass1100.41
IUPAC Nametert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride
SMILESC=[N+](C)[C-]1C=CN(S(=O)(=O)NC(=O)OC(C)(C)C)C=C1.Cc1cc2ncnc(N3CCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC(F)(F)C3)c2cc1C.Cc1cc2ncnc(N3CCNCC(F)(F)C3)c2cc1C.Cl
InChIInChI=1S/C20H27F2N5O4S.C15H18F2N4.C12H19N3O4S.ClH/c1-13-8-15-16(9-14(13)2)23-12-24-17(15)26-6-7-27(11-20(21,22)10-26)32(29,30)25-18(28)31-19(3,4)5;1-10-5-12-13(6-11(10)2)19-9-20-14(12)21-4-3-18-7-15(16,17)8-21;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;/h8-9,12H,6-7,10-11H2,1-5H3,(H,25,28);5-6,9,18H,3-4,7-8H2,1-2H3;6-9H,4H2,1-3,5H3,(H,13,16);1H
InChIKeyQNXXEKGEXZWWKU-UHFFFAOYSA-N
XLogP6.46
TPSA224.50 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.69
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

tert-Butyl 4-(6-(trifluoromethyl)-7-(2-fluorophenyl)quinazolin-4-yl)piperazine-1-carboxylate
CID 118011155
Tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)pyridin-2-yl]-6-(1,1-difluoroethyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 146625114
Tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate
CID 153500944
tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;dihydrochloride
CID 157186768
tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate
CID 157186772
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline;hydrochloride
CID 157855846
tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate
CID 157855847
4-Chloro-6,7-dimethylquinazoline;6,6-difluoro-1,4-diazepane;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline
CID 157924203
tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;hydrochloride
CID 158412242
tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]amino]cyclopentyl]carbamate;cis-(1S,3R)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]cyclopentane-1,3-diamine;hydrochloride
CID 159200564
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[[4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]sulfonyl]carbamate;4-chloro-6,7-dimethyl-2-(trifluoromethyl)quinazoline;1,4-diazepane;4-(1,4-diazepan-1-yl)-6,7-dimethyl-2-(trifluoromethyl)quinazoline;4-[6,7-dimethyl-2-(trifluoromethyl)quinazolin-4-yl]-1,4-diazepane-1-sulfonamide;dihydrochloride
CID 160060349
Tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-methylquinazolin-4-yl]piperazine-1-carboxylate;sulfur dioxide
CID 161253354

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride?
The IUPAC name of tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride (CID 159029052) is tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride.
What is the SMILES notation for tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride?
The canonical SMILES for tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride is C=[N+](C)[C-]1C=CN(S(=O)(=O)NC(=O)OC(C)(C)C)C=C1.Cc1cc2ncnc(N3CCN(S(=O)(=O)NC(=O)OC(C)(C)C)CC(F)(F)C3)c2cc1C.Cc1cc2ncnc(N3CCNCC(F)(F)C3)c2cc1C.Cl.
What is the InChIKey of tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride?
The InChIKey is QNXXEKGEXZWWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O4S.C15H18F2N4.C12H19N3O4S.ClH/c1-13-8-15-16(9-14(13)2)23-12-24-17(15)26-6-7-27(11-20(21,22)10-26)32(29,30)25-18(28)31-19(3,4)5;1-10-5-12-13(6-11(10)2)19-9-20-14(12)21-4-3-18-7-15(16,17)8-21;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;/h8-9,12H,6-7,10-11H2,1-5H3,(H,25,28);5-6,9,18H,3-4,7-8H2,1-2H3;6-9H,4H2,1-3,5H3,(H,13,16);1H.
What are the key properties of tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride?
tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride has a molecular weight of 1101.69 g/mol, XLogP of 6.46, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepan-1-yl]sulfonyl]carbamate;4-(6,6-difluoro-1,4-diazepan-1-yl)-6,7-dimethylquinazoline;methyl-methylidene-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]pyridin-4-id-4-yl]azanium;hydrochloride is sourced from PubChem (CID 159029052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).