2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;7-chloro-1H-quinazolin-2-one;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid

C82H71Cl10F5N17O12P — CID 158840029

IUPAC2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;7-chloro-1H-quinazolin-2-one;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccc(-c2nccnc2C2CN(C(=O)OC(C)(C)C)C2)cc1F.CNC(=O)c1ccc(-c2nccnc2C2CN(c3ncc4ccc(Cl)cc4n3)C2)cc1F.Clc1ccc2cnc(Cl)nc2c1.Nc1cc(Cl)ccc1C(=O)O.Nc1cc(Cl)ccc1C=O.Nc1cc(Cl)ccc1CO.O=C(O)C(F)(F)F.O=P(Cl)(Cl)Cl.O=c1ncc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C23H18ClFN6O.C20H23FN4O3.C8H4Cl2N2.C8H5ClN2O.C7H6ClNO2.C7H8ClNO.C7H6ClNO.C2HF3O2.Cl3OP/c1-26-22(32)17-5-3-13(8-18(17)25)20-21(28-7-6-27-20)15-11-31(12-15)23-29-10-14-2-4-16(24)9-19(14)30-23;1-20(2,3)28-19(27)25-10-13(11-25)17-16(23-7-8-24-17)12-5-6-14(15(21)9-12)18(26)22-4;9-6-2-1-5-4-11-8(10)12-7(5)3-6;9-6-2-1-5-4-10-8(12)11-7(5)3-6;8-4-1-2-5(7(10)11)6(9)3-4;2*8-6-2-1-5(4-10)7(9)3-6;3-2(4,5)1(6)7;1-5(2,3)4/h2-10,15H,11-12H2,1H3,(H,26,32);5-9,13H,10-11H2,1-4H3,(H,22,26);1-4H;1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);1-3,10H,4,9H2;1-4H,9H2;(H,6,7);
InChIKeyKNMJZMCWESKIKF-UHFFFAOYSA-N
MW1967.07 g/mol
LogP19.55
Rot. Bonds10

About 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;7-chloro-1H-quinazolin-2-one;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid

2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;7-chloro-1H-quinazolin-2-one;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid (PubChem CID 158840029) has the molecular formula C82H71Cl10F5N17O12P and a molecular weight of 1967.07 g/mol. Its IUPAC name is 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;7-chloro-1H-quinazolin-2-one;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;7-chloro-1H-quinazolin-2-one;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid
PubChem CID158840029
Molecular FormulaC82H71Cl10F5N17O12P
Molecular Weight1967.07 g/mol
Exact Mass1961.20
IUPAC Name2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;7-chloro-1H-quinazolin-2-one;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccc(-c2nccnc2C2CN(C(=O)OC(C)(C)C)C2)cc1F.CNC(=O)c1ccc(-c2nccnc2C2CN(c3ncc4ccc(Cl)cc4n3)C2)cc1F.Clc1ccc2cnc(Cl)nc2c1.Nc1cc(Cl)ccc1C(=O)O.Nc1cc(Cl)ccc1C=O.Nc1cc(Cl)ccc1CO.O=C(O)C(F)(F)F.O=P(Cl)(Cl)Cl.O=c1ncc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C23H18ClFN6O.C20H23FN4O3.C8H4Cl2N2.C8H5ClN2O.C7H6ClNO2.C7H8ClNO.C7H6ClNO.C2HF3O2.Cl3OP/c1-26-22(32)17-5-3-13(8-18(17)25)20-21(28-7-6-27-20)15-11-31(12-15)23-29-10-14-2-4-16(24)9-19(14)30-23;1-20(2,3)28-19(27)25-10-13(11-25)17-16(23-7-8-24-17)12-5-6-14(15(21)9-12)18(26)22-4;9-6-2-1-5-4-11-8(10)12-7(5)3-6;9-6-2-1-5-4-10-8(12)11-7(5)3-6;8-4-1-2-5(7(10)11)6(9)3-4;2*8-6-2-1-5(4-10)7(9)3-6;3-2(4,5)1(6)7;1-5(2,3)4/h2-10,15H,11-12H2,1H3,(H,26,32);5-9,13H,10-11H2,1-4H3,(H,22,26);1-4H;1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);1-3,10H,4,9H2;1-4H,9H2;(H,6,7);
InChIKeyKNMJZMCWESKIKF-UHFFFAOYSA-N
XLogP19.55
TPSA446.88 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds10
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001967.07
LogP ≤ 519.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;7-chloro-1H-quinazolin-2-one;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

bis(4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide);4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;hexakis(2,2,2-trifluoroacetic acid)
CID 159063103
4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;tris(2,2,2-trifluoroacetic acid)
CID 159150233
bis(2-amino-4-chlorobenzoic acid);(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid)
CID 159415598
2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid
CID 159809108
1-[5-(3-Chloroanilino)-3-(cyclopropylmethyl)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(dimethylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone;1-[5-(3-chloroanilino)-3-(methylamino)-5,6-dihydropyrimido[4,5-c]quinolin-8-yl]ethanone;5-[3-(1,1-difluoroethyl)anilino]-3-ethoxypyrimido[4,5-c]quinoline-8-carboxylic acid;5-[3-(1,1-difluoroethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 160555249
2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(7-chloro-1H-quinazolin-2-one);2,7-dichloroquinazoline;phosphoryl trichloride;tetrakis(2,2,2-trifluoroacetic acid)
CID 161166653
4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tris(2,2,2-trifluoroacetic acid)
CID 173629426
2-amino-4-chloro-5-fluorobenzaldehyde;4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;4-chloro-5-fluoro-2-nitrobenzaldehyde;4-chloro-5-fluoro-2-nitrobenzoic acid;4-[3-[1-(7-chloro-6-fluoroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloro-6-fluoroquinazoline
CID 157916430

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;7-chloro-1H-quinazolin-2-one;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;7-chloro-1H-quinazolin-2-one;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid (CID 158840029) is 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;7-chloro-1H-quinazolin-2-one;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;7-chloro-1H-quinazolin-2-one;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;7-chloro-1H-quinazolin-2-one;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid is CNC(=O)c1ccc(-c2nccnc2C2CN(C(=O)OC(C)(C)C)C2)cc1F.CNC(=O)c1ccc(-c2nccnc2C2CN(c3ncc4ccc(Cl)cc4n3)C2)cc1F.Clc1ccc2cnc(Cl)nc2c1.Nc1cc(Cl)ccc1C(=O)O.Nc1cc(Cl)ccc1C=O.Nc1cc(Cl)ccc1CO.O=C(O)C(F)(F)F.O=P(Cl)(Cl)Cl.O=c1ncc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;7-chloro-1H-quinazolin-2-one;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid?
The InChIKey is KNMJZMCWESKIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN6O.C20H23FN4O3.C8H4Cl2N2.C8H5ClN2O.C7H6ClNO2.C7H8ClNO.C7H6ClNO.C2HF3O2.Cl3OP/c1-26-22(32)17-5-3-13(8-18(17)25)20-21(28-7-6-27-20)15-11-31(12-15)23-29-10-14-2-4-16(24)9-19(14)30-23;1-20(2,3)28-19(27)25-10-13(11-25)17-16(23-7-8-24-17)12-5-6-14(15(21)9-12)18(26)22-4;9-6-2-1-5-4-11-8(10)12-7(5)3-6;9-6-2-1-5-4-10-8(12)11-7(5)3-6;8-4-1-2-5(7(10)11)6(9)3-4;2*8-6-2-1-5(4-10)7(9)3-6;3-2(4,5)1(6)7;1-5(2,3)4/h2-10,15H,11-12H2,1H3,(H,26,32);5-9,13H,10-11H2,1-4H3,(H,22,26);1-4H;1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);1-3,10H,4,9H2;1-4H,9H2;(H,6,7);.
What are the key properties of 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;7-chloro-1H-quinazolin-2-one;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid?
2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;7-chloro-1H-quinazolin-2-one;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid has a molecular weight of 1967.07 g/mol, XLogP of 19.55, 10 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chlorobenzaldehyde;2-amino-4-chlorobenzoic acid;(2-amino-4-chlorophenyl)methanol;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;7-chloro-1H-quinazolin-2-one;4-[3-[1-(7-chloroquinazolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide;2,7-dichloroquinazoline;phosphoryl trichloride;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158840029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).