3-aminobenzonitrile;2-bromopyridine;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxylate;3-(pyridin-2-ylmethyl)benzonitrile;[3-(pyridin-2-ylmethyl)phenyl]methanamine;4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxamide;hydrochloride

C93H81BrCl2N18O5 — CID 160681131

IUPAC3-aminobenzonitrile;2-bromopyridine;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxylate;3-(pyridin-2-ylmethyl)benzonitrile;[3-(pyridin-2-ylmethyl)phenyl]methanamine;4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxamide;hydrochloride
SMILESBrc1ccccn1.COC(=O)c1cccc2c(Cl)ncnc12.COC(=O)c1cccc2c(NCc3cccc(Cc4ccccn4)c3)ncnc12.Cl.N#Cc1cccc(Cc2ccccn2)c1.N#Cc1cccc(N)c1.NC(=O)c1cccc2c(NCc3cccc(Cc4ccccn4)c3)ncnc12.NCc1cccc(Cc2ccccn2)c1
InChIInChI=1S/C23H20N4O2.C22H19N5O.C13H14N2.C13H10N2.C10H7ClN2O2.C7H6N2.C5H4BrN.ClH/c1-29-23(28)20-10-5-9-19-21(20)26-15-27-22(19)25-14-17-7-4-6-16(12-17)13-18-8-2-3-11-24-18;23-21(28)18-8-4-9-19-20(18)26-14-27-22(19)25-13-16-6-3-5-15(11-16)12-17-7-1-2-10-24-17;2*14-10-12-5-3-4-11(8-12)9-13-6-1-2-7-15-13;1-15-10(14)7-4-2-3-6-8(7)12-5-13-9(6)11;8-5-6-2-1-3-7(9)4-6;6-5-3-1-2-4-7-5;/h2-12,15H,13-14H2,1H3,(H,25,26,27);1-11,14H,12-13H2,(H2,23,28)(H,25,26,27);1-8H,9-10,14H2;1-8H,9H2;2-5H,1H3;1-4H,9H2;1-4H;1H
InChIKeyBEBBTABVUFGKDK-UHFFFAOYSA-N
MW1681.60 g/mol
LogP17.49
Rot. Bonds18

About 3-aminobenzonitrile;2-bromopyridine;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxylate;3-(pyridin-2-ylmethyl)benzonitrile;[3-(pyridin-2-ylmethyl)phenyl]methanamine;4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxamide;hydrochloride

3-aminobenzonitrile;2-bromopyridine;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxylate;3-(pyridin-2-ylmethyl)benzonitrile;[3-(pyridin-2-ylmethyl)phenyl]methanamine;4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxamide;hydrochloride (PubChem CID 160681131) has the molecular formula C93H81BrCl2N18O5 and a molecular weight of 1681.60 g/mol. Its IUPAC name is 3-aminobenzonitrile;2-bromopyridine;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxylate;3-(pyridin-2-ylmethyl)benzonitrile;[3-(pyridin-2-ylmethyl)phenyl]methanamine;4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-aminobenzonitrile;2-bromopyridine;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxylate;3-(pyridin-2-ylmethyl)benzonitrile;[3-(pyridin-2-ylmethyl)phenyl]methanamine;4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxamide;hydrochloride
PubChem CID160681131
Molecular FormulaC93H81BrCl2N18O5
Molecular Weight1681.60 g/mol
Exact Mass1678.52
IUPAC Name3-aminobenzonitrile;2-bromopyridine;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxylate;3-(pyridin-2-ylmethyl)benzonitrile;[3-(pyridin-2-ylmethyl)phenyl]methanamine;4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxamide;hydrochloride
SMILESBrc1ccccn1.COC(=O)c1cccc2c(Cl)ncnc12.COC(=O)c1cccc2c(NCc3cccc(Cc4ccccn4)c3)ncnc12.Cl.N#Cc1cccc(Cc2ccccn2)c1.N#Cc1cccc(N)c1.NC(=O)c1cccc2c(NCc3cccc(Cc4ccccn4)c3)ncnc12.NCc1cccc(Cc2ccccn2)c1
InChIInChI=1S/C23H20N4O2.C22H19N5O.C13H14N2.C13H10N2.C10H7ClN2O2.C7H6N2.C5H4BrN.ClH/c1-29-23(28)20-10-5-9-19-21(20)26-15-27-22(19)25-14-17-7-4-6-16(12-17)13-18-8-2-3-11-24-18;23-21(28)18-8-4-9-19-20(18)26-14-27-22(19)25-13-16-6-3-5-15(11-16)12-17-7-1-2-10-24-17;2*14-10-12-5-3-4-11(8-12)9-13-6-1-2-7-15-13;1-15-10(14)7-4-2-3-6-8(7)12-5-13-9(6)11;8-5-6-2-1-3-7(9)4-6;6-5-3-1-2-4-7-5;/h2-12,15H,13-14H2,1H3,(H,25,26,27);1-11,14H,12-13H2,(H2,23,28)(H,25,26,27);1-8H,9-10,14H2;1-8H,9H2;2-5H,1H3;1-4H,9H2;1-4H;1H
InChIKeyBEBBTABVUFGKDK-UHFFFAOYSA-N
XLogP17.49
TPSA361.16 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001681.60
LogP ≤ 517.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-aminobenzonitrile;2-bromopyridine;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxylate;3-(pyridin-2-ylmethyl)benzonitrile;[3-(pyridin-2-ylmethyl)phenyl]methanamine;4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxamide;hydrochloride with MolForge

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Related Compounds

4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-N-methylpyridine-3-carboxamide;2-N-[2-[2-fluoro-5-(trifluoromethyl)phenyl]quinolin-4-yl]-1,3,5-triazine-2,4-diamine;methyl 4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]pyridine-3-carboxylate
CID 157831341
4-{3-[(2-Chloro-pyridine-4-carbonyl)-amino]-benzylamino}-quinazoline-8-carboxylic acid methyl ester
CID 86662386
4-(1-{3-[(2-Chloro-pyridine-4-carbonyl)-amino]-phenyl}-2-dimethylamino-ethylamino)-quinazoline-8-carboxylic acid methyl ester
CID 86662387
N-[4-cyano-3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-6-(prop-2-enoylamino)benzoate
CID 118162820
2-amino-7-bromo-4-chloroquinoline-3-carboxamide;2-amino-7-bromo-4-(methylamino)quinoline-3-carboxamide;2-amino-7-bromo-4-oxo-1H-quinoline-3-carbonitrile;2-amino-7-methyl-4-(methylamino)quinoline-3-carboxamide;7-bromo-1H-3,1-benzoxazine-2,4-dione
CID 157762184
5-(Aminomethyl)-6-methylpyridin-2-amine;2-[(3-chloro-8-methoxycarbonylquinolin-6-yl)methyl]pyridine-4-carboxylic acid;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-chloroquinoline-8-carboxylate;methyl 6-[[4-[(6-amino-2-methyl-3-pyridinyl)methylcarbamoyl]-2-pyridinyl]methyl]-3-cyanoquinoline-8-carboxylate;hydrochloride
CID 157873777
3-Bromo-2-chloropyridin-4-amine;2,4-dichloro-8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidine;1,8-dimethylnaphthalene;ethyl 4-amino-5-cyano-6-(8-methylnaphthalen-1-yl)pyridine-3-carboxylate;palladium;tetrakis(triphenylphosphane)
CID 158287250
2-bromopropanedial;6-bromoquinolin-2-amine;N,7-dimethyl-1,8-naphthyridine-3-carboxamide;ethyl 7-amino-1,8-naphthyridine-3-carboxylate;ethyl 7-chloro-1,8-naphthyridine-3-carboxylate;ethyl 7-methyl-1,8-naphthyridine-3-carboxylate;7-methyl-1,8-naphthyridine-3-carboxylic acid;pyridine-2,6-diamine
CID 160559870
Methyl 2-amino-3-(aminomethyl)benzoate;methyl 2-pyridin-3-ylquinazoline-8-carboxylate;methyl 2-pyridin-3-yl-1,2,3,4-tetrahydroquinazoline-8-carboxylate;2-pyridin-3-ylquinazoline-8-carboxylic acid
CID 161682746
Sodium;2-bromo-5-fluoropyridine;8-bromo-2-pyridin-3-ylquinazolin-4-amine;3-diphenylphosphanylpropyl(diphenyl)phosphane;methyl 4-amino-2-pyridin-3-ylquinazoline-8-carboxylate;methyl 4-[(5-fluoro-2-pyridinyl)amino]-2-pyridin-3-ylquinazoline-8-carboxylate;2-methylpropan-2-olate
CID 162158121
2-Amino-6-(4-methylphenyl)-5-(4-methylquinazolin-6-yl)pyridine-3-carboxylic acid;3-bromo-6-(4-methylphenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;methyl 2-amino-6-(4-methylphenyl)-5-(4-methylquinazolin-6-yl)pyridine-3-carboxylate;6-(4-methylphenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine
CID 164016394
4-chloro-6-iodoquinazoline;6-iodo-N-[(1R)-1-phenylethyl]quinazolin-4-amine;methane;methyl 5-bromopyridine-3-carboxylate;methyl 5-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]pyridine-3-carboxylate;(1R)-1-phenylethanamine;N-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-amine
CID 164957907

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzonitrile;2-bromopyridine;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxylate;3-(pyridin-2-ylmethyl)benzonitrile;[3-(pyridin-2-ylmethyl)phenyl]methanamine;4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxamide;hydrochloride?
The IUPAC name of 3-aminobenzonitrile;2-bromopyridine;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxylate;3-(pyridin-2-ylmethyl)benzonitrile;[3-(pyridin-2-ylmethyl)phenyl]methanamine;4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxamide;hydrochloride (CID 160681131) is 3-aminobenzonitrile;2-bromopyridine;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxylate;3-(pyridin-2-ylmethyl)benzonitrile;[3-(pyridin-2-ylmethyl)phenyl]methanamine;4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxamide;hydrochloride.
What is the SMILES notation for 3-aminobenzonitrile;2-bromopyridine;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxylate;3-(pyridin-2-ylmethyl)benzonitrile;[3-(pyridin-2-ylmethyl)phenyl]methanamine;4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxamide;hydrochloride?
The canonical SMILES for 3-aminobenzonitrile;2-bromopyridine;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxylate;3-(pyridin-2-ylmethyl)benzonitrile;[3-(pyridin-2-ylmethyl)phenyl]methanamine;4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxamide;hydrochloride is Brc1ccccn1.COC(=O)c1cccc2c(Cl)ncnc12.COC(=O)c1cccc2c(NCc3cccc(Cc4ccccn4)c3)ncnc12.Cl.N#Cc1cccc(Cc2ccccn2)c1.N#Cc1cccc(N)c1.NC(=O)c1cccc2c(NCc3cccc(Cc4ccccn4)c3)ncnc12.NCc1cccc(Cc2ccccn2)c1.
What is the InChIKey of 3-aminobenzonitrile;2-bromopyridine;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxylate;3-(pyridin-2-ylmethyl)benzonitrile;[3-(pyridin-2-ylmethyl)phenyl]methanamine;4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxamide;hydrochloride?
The InChIKey is BEBBTABVUFGKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2.C22H19N5O.C13H14N2.C13H10N2.C10H7ClN2O2.C7H6N2.C5H4BrN.ClH/c1-29-23(28)20-10-5-9-19-21(20)26-15-27-22(19)25-14-17-7-4-6-16(12-17)13-18-8-2-3-11-24-18;23-21(28)18-8-4-9-19-20(18)26-14-27-22(19)25-13-16-6-3-5-15(11-16)12-17-7-1-2-10-24-17;2*14-10-12-5-3-4-11(8-12)9-13-6-1-2-7-15-13;1-15-10(14)7-4-2-3-6-8(7)12-5-13-9(6)11;8-5-6-2-1-3-7(9)4-6;6-5-3-1-2-4-7-5;/h2-12,15H,13-14H2,1H3,(H,25,26,27);1-11,14H,12-13H2,(H2,23,28)(H,25,26,27);1-8H,9-10,14H2;1-8H,9H2;2-5H,1H3;1-4H,9H2;1-4H;1H.
What are the key properties of 3-aminobenzonitrile;2-bromopyridine;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxylate;3-(pyridin-2-ylmethyl)benzonitrile;[3-(pyridin-2-ylmethyl)phenyl]methanamine;4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxamide;hydrochloride?
3-aminobenzonitrile;2-bromopyridine;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxylate;3-(pyridin-2-ylmethyl)benzonitrile;[3-(pyridin-2-ylmethyl)phenyl]methanamine;4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxamide;hydrochloride has a molecular weight of 1681.60 g/mol, XLogP of 17.49, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzonitrile;2-bromopyridine;methyl 4-chloroquinazoline-8-carboxylate;methyl 4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxylate;3-(pyridin-2-ylmethyl)benzonitrile;[3-(pyridin-2-ylmethyl)phenyl]methanamine;4-[[3-(pyridin-2-ylmethyl)phenyl]methylamino]quinazoline-8-carboxamide;hydrochloride is sourced from PubChem (CID 160681131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).