6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide);dihydrochloride

C82H131Br2Cl3F3N19O14S5 — CID 159352729

IUPAC6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide);dihydrochloride
SMILESCC1(CN)CCCN(C(=O)OC(C)(C)C)C1.CC1(CNS(C)(=O)=O)CCCN(C(=O)OC(C)(C)C)C1.CC1(CNS(C)(=O)=O)CCCN(c2ncnc3cc(F)c(Br)cc23)C1.CC1(CNS(C)(=O)=O)CCCNC1.CC1(CNS(C)(=O)=O)CCCNC1.Cl.Cl.Fc1cc2ncnc(Cl)c2cc1Br.[C-]#[N+]c1cc2c(N3CCCC(C)(CNS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C17H20FN5O2S.C16H20BrFN4O2S.C13H26N2O4S.C12H24N2O2.C8H3BrClFN2.2C8H18N2O2S.2ClH/c1-17(9-22-26(3,24)25)5-4-6-23(10-17)16-12-7-15(19-2)13(18)8-14(12)20-11-21-16;1-16(8-21-25(2,23)24)4-3-5-22(9-16)15-11-6-12(17)13(18)7-14(11)19-10-20-15;1-12(2,3)19-11(16)15-8-6-7-13(4,10-15)9-14-20(5,17)18;1-11(2,3)16-10(15)14-7-5-6-12(4,8-13)9-14;9-5-1-4-7(2-6(5)11)12-3-13-8(4)10;2*1-8(4-3-5-9-6-8)7-10-13(2,11)12;;/h7-8,11,22H,4-6,9-10H2,1,3H3;6-7,10,21H,3-5,8-9H2,1-2H3;14H,6-10H2,1-5H3;5-9,13H2,1-4H3;1-3H;2*9-10H,3-7H2,1-2H3;2*1H
InChIKeyRAZUESPYCTZMHO-UHFFFAOYSA-N
MW2090.56 g/mol
LogP12.60
Rot. Bonds18

About 6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide);dihydrochloride

6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide);dihydrochloride (PubChem CID 159352729) has the molecular formula C82H131Br2Cl3F3N19O14S5 and a molecular weight of 2090.56 g/mol. Its IUPAC name is 6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide);dihydrochloride.

Molecular Properties

Compound Name6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide);dihydrochloride
PubChem CID159352729
Molecular FormulaC82H131Br2Cl3F3N19O14S5
Molecular Weight2090.56 g/mol
Exact Mass2085.61
IUPAC Name6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide);dihydrochloride
SMILESCC1(CN)CCCN(C(=O)OC(C)(C)C)C1.CC1(CNS(C)(=O)=O)CCCN(C(=O)OC(C)(C)C)C1.CC1(CNS(C)(=O)=O)CCCN(c2ncnc3cc(F)c(Br)cc23)C1.CC1(CNS(C)(=O)=O)CCCNC1.CC1(CNS(C)(=O)=O)CCCNC1.Cl.Cl.Fc1cc2ncnc(Cl)c2cc1Br.[C-]#[N+]c1cc2c(N3CCCC(C)(CNS(C)(=O)=O)C3)ncnc2cc1F
InChIInChI=1S/C17H20FN5O2S.C16H20BrFN4O2S.C13H26N2O4S.C12H24N2O2.C8H3BrClFN2.2C8H18N2O2S.2ClH/c1-17(9-22-26(3,24)25)5-4-6-23(10-17)16-12-7-15(19-2)13(18)8-14(12)20-11-21-16;1-16(8-21-25(2,23)24)4-3-5-22(9-16)15-11-6-12(17)13(18)7-14(11)19-10-20-15;1-12(2,3)19-11(16)15-8-6-7-13(4,10-15)9-14-20(5,17)18;1-11(2,3)16-10(15)14-7-5-6-12(4,8-13)9-14;9-5-1-4-7(2-6(5)11)12-3-13-8(4)10;2*1-8(4-3-5-9-6-8)7-10-13(2,11)12;;/h7-8,11,22H,4-6,9-10H2,1,3H3;6-7,10,21H,3-5,8-9H2,1-2H3;14H,6-10H2,1-5H3;5-9,13H2,1-4H3;1-3H;2*9-10H,3-7H2,1-2H3;2*1H
InChIKeyRAZUESPYCTZMHO-UHFFFAOYSA-N
XLogP12.60
TPSA428.19 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002090.56
LogP ≤ 512.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide);dihydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-7-fluoro-6-isocyanoquinazoline;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[(3-fluoropiperidin-3-yl)methyl]methanesulfonamide;2,2,2-trifluoroacetaldehyde
CID 158247464
7-bromo-4-chloro-6-fluoroquinazoline;N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;1,1,1-trifluoro-N-[[1-(6-fluoro-7-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide);hydrochloride
CID 160272597
7-bromo-4-chloro-6-fluoroquinazoline;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;N-[[1-(7-cyano-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide)
CID 163938323
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate;tert-butyl 2-(methanesulfonamidomethyl)morpholine-4-carboxylate;4-chloro-6-fluoroquinazoline;N-[[4-(6-fluoroquinazolin-4-yl)morpholin-2-yl]methyl]methanesulfonamide;methane;N-(morpholin-2-ylmethyl)methanesulfonamide;hydrochloride
CID 157111997
tert-butyl 3-(1-aminoethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(methanesulfonamido)ethyl]piperidine-1-carboxylate;4-chloro-6,7-difluoroquinazoline;N,N-diethylethanamine;N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide;methylsulfonylmethane;N-(1-piperidin-3-ylethyl)methanesulfonamide;hydrochloride
CID 157327349
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride
CID 157478772
tert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methane;methanesulfonyl chloride;hydrochloride
CID 158804492
6-[(E)-3-aminoprop-1-enyl]-N-methylquinazolin-4-amine;6-bromo-4-chloroquinazoline;6-bromo-N-methylquinazolin-4-amine;tert-butyl N-[(E)-3-[4-(methylamino)quinazolin-6-yl]prop-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-enylcarbamate
CID 159909669
CID 161348211
CID 161348211
7-Bromo-4-chloro-6-fluoroquinazoline;7-bromo-6-fluoro-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonylethyl)piperidine-1-carboxylate;6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;2-(2-methylsulfonylethyl)piperidine;methylsulfonylmethane;hydrochloride
CID 161358577
6-bromo-4-chloro-7-fluoroquinazoline;6-bromo-7-fluoro-3H-quinazolin-4-one;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-(piperidin-3-ylmethyl)methanesulfonamide
CID 161524286
tert-butyl N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]carbamate;[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methanamine;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;hydrochloride
CID 163582857

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide);dihydrochloride?
The IUPAC name of 6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide);dihydrochloride (CID 159352729) is 6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide);dihydrochloride.
What is the SMILES notation for 6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide);dihydrochloride?
The canonical SMILES for 6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide);dihydrochloride is CC1(CN)CCCN(C(=O)OC(C)(C)C)C1.CC1(CNS(C)(=O)=O)CCCN(C(=O)OC(C)(C)C)C1.CC1(CNS(C)(=O)=O)CCCN(c2ncnc3cc(F)c(Br)cc23)C1.CC1(CNS(C)(=O)=O)CCCNC1.CC1(CNS(C)(=O)=O)CCCNC1.Cl.Cl.Fc1cc2ncnc(Cl)c2cc1Br.[C-]#[N+]c1cc2c(N3CCCC(C)(CNS(C)(=O)=O)C3)ncnc2cc1F.
What is the InChIKey of 6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide);dihydrochloride?
The InChIKey is RAZUESPYCTZMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2S.C16H20BrFN4O2S.C13H26N2O4S.C12H24N2O2.C8H3BrClFN2.2C8H18N2O2S.2ClH/c1-17(9-22-26(3,24)25)5-4-6-23(10-17)16-12-7-15(19-2)13(18)8-14(12)20-11-21-16;1-16(8-21-25(2,23)24)4-3-5-22(9-16)15-11-6-12(17)13(18)7-14(11)19-10-20-15;1-12(2,3)19-11(16)15-8-6-7-13(4,10-15)9-14-20(5,17)18;1-11(2,3)16-10(15)14-7-5-6-12(4,8-13)9-14;9-5-1-4-7(2-6(5)11)12-3-13-8(4)10;2*1-8(4-3-5-9-6-8)7-10-13(2,11)12;;/h7-8,11,22H,4-6,9-10H2,1,3H3;6-7,10,21H,3-5,8-9H2,1-2H3;14H,6-10H2,1-5H3;5-9,13H2,1-4H3;1-3H;2*9-10H,3-7H2,1-2H3;2*1H.
What are the key properties of 6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide);dihydrochloride?
6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide);dihydrochloride has a molecular weight of 2090.56 g/mol, XLogP of 12.60, 18 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-7-fluoroquinazoline;N-[[1-(6-bromo-7-fluoroquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;tert-butyl 3-(aminomethyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)-3-methylpiperidine-1-carboxylate;N-[[1-(7-fluoro-6-isocyanoquinazolin-4-yl)-3-methylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[(3-methylpiperidin-3-yl)methyl]methanesulfonamide);dihydrochloride is sourced from PubChem (CID 159352729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).