2-[(3-amino-4-methylphenyl)methyl]-8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2,7-naphthyridin-1-one;5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-ethoxy-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]-2-[[(E)-3-[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]prop-2-enyl]amino]pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide

C176H157F4N37O10S4 — CID 160936468

IUPAC2-[(3-amino-4-methylphenyl)methyl]-8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2,7-naphthyridin-1-one;5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-ethoxy-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]-2-[[(E)-3-[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]prop-2-enyl]amino]pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide
SMILESCCOc1cnc(NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)c(C(=O)NCc2ccc(C)c(F)c2)c1.Cc1cc([C@H](C)n2cnc3ccnc(NCc4ccc(-c5cc6c(N)ncnc6cn5)s4)c3c2=O)ccc1F.Cc1ccc(CN2CCc3ccnc(NCc4ccc(-c5ccc6ncnc(N)c6c5)s4)c3C2=O)cc1N.Cc1ccc(CNC(=O)c2cccnc2N[C@@H](COc2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2cc(C#N)cnc2NC/C=C/c2ccc3c(c2)CC(=O)/C3=C\C2=CN=CC2)cc1.Cc1ccc([C@H](C)NC(=O)c2cccnc2NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)cc1F
InChIInChI=1S/C33H29N5O2.C29H27FN6O2S.C29H26FN5O3.C29H27N7OS.C28H23FN8OS.C28H25FN6OS/c1-21-5-8-26(9-6-21)22(2)38-33(40)30-16-25(18-34)20-37-32(30)36-12-3-4-23-7-10-28-27(14-23)17-31(39)29(28)15-24-11-13-35-19-24;1-3-38-20-12-23(29(37)34-13-18-5-4-17(2)24(30)10-18)28(32-14-20)33-15-21-7-9-26(39-21)19-6-8-25-22(11-19)27(31)36-16-35-25;1-18-9-10-19(14-23(18)30)16-32-28(36)22-8-5-13-31-27(22)33-26(20-6-3-2-4-7-20)17-38-21-11-12-24-25(15-21)35-29(37)34-24;1-17-2-3-18(12-23(17)30)15-36-11-9-19-8-10-32-28(26(19)29(36)37)33-14-21-5-7-25(38-21)20-4-6-24-22(13-20)27(31)35-16-34-24;1-15-9-17(3-5-20(15)29)16(2)37-14-36-21-7-8-31-27(25(21)28(37)38)33-11-18-4-6-24(39-18)22-10-19-23(12-32-22)34-13-35-26(19)30;1-16-5-6-18(13-23(16)29)17(2)35-28(36)21-4-3-11-31-27(21)32-14-20-8-10-25(37-20)19-7-9-24-22(12-19)26(30)34-15-33-24/h3-10,13-16,19-20,22H,11-12,17H2,1-2H3,(H,36,37)(H,38,40);4-12,14,16H,3,13,15H2,1-2H3,(H,32,33)(H,34,37)(H2,31,35,36);2-15,26H,16-17H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37);2-8,10,12-13,16H,9,11,14-15,30H2,1H3,(H,32,33)(H2,31,34,35);3-10,12-14,16H,11H2,1-2H3,(H,31,33)(H2,30,34,35);3-13,15,17H,14H2,1-2H3,(H,31,32)(H,35,36)(H2,30,33,34)/b4-3+,29-15-;;;;;/t22-;;26-;;16-;17-/m0.0.00/s1
InChIKeySTYDRZIWJKUIIM-VVTJBWHWSA-N
MW3154.70 g/mol
LogP32.36
Rot. Bonds45

About 2-[(3-amino-4-methylphenyl)methyl]-8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2,7-naphthyridin-1-one;5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-ethoxy-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]-2-[[(E)-3-[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]prop-2-enyl]amino]pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide

2-[(3-amino-4-methylphenyl)methyl]-8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2,7-naphthyridin-1-one;5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-ethoxy-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]-2-[[(E)-3-[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]prop-2-enyl]amino]pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide (PubChem CID 160936468) has the molecular formula C176H157F4N37O10S4 and a molecular weight of 3154.70 g/mol. Its IUPAC name is 2-[(3-amino-4-methylphenyl)methyl]-8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2,7-naphthyridin-1-one;5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-ethoxy-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]-2-[[(E)-3-[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]prop-2-enyl]amino]pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3-amino-4-methylphenyl)methyl]-8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2,7-naphthyridin-1-one;5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-ethoxy-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]-2-[[(E)-3-[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]prop-2-enyl]amino]pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide
PubChem CID160936468
Molecular FormulaC176H157F4N37O10S4
Molecular Weight3154.70 g/mol
Exact Mass3152.17
IUPAC Name2-[(3-amino-4-methylphenyl)methyl]-8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2,7-naphthyridin-1-one;5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-ethoxy-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]-2-[[(E)-3-[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]prop-2-enyl]amino]pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide
SMILESCCOc1cnc(NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)c(C(=O)NCc2ccc(C)c(F)c2)c1.Cc1cc([C@H](C)n2cnc3ccnc(NCc4ccc(-c5cc6c(N)ncnc6cn5)s4)c3c2=O)ccc1F.Cc1ccc(CN2CCc3ccnc(NCc4ccc(-c5ccc6ncnc(N)c6c5)s4)c3C2=O)cc1N.Cc1ccc(CNC(=O)c2cccnc2N[C@@H](COc2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2cc(C#N)cnc2NC/C=C/c2ccc3c(c2)CC(=O)/C3=C\C2=CN=CC2)cc1.Cc1ccc([C@H](C)NC(=O)c2cccnc2NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)cc1F
InChIInChI=1S/C33H29N5O2.C29H27FN6O2S.C29H26FN5O3.C29H27N7OS.C28H23FN8OS.C28H25FN6OS/c1-21-5-8-26(9-6-21)22(2)38-33(40)30-16-25(18-34)20-37-32(30)36-12-3-4-23-7-10-28-27(14-23)17-31(39)29(28)15-24-11-13-35-19-24;1-3-38-20-12-23(29(37)34-13-18-5-4-17(2)24(30)10-18)28(32-14-20)33-15-21-7-9-26(39-21)19-6-8-25-22(11-19)27(31)36-16-35-25;1-18-9-10-19(14-23(18)30)16-32-28(36)22-8-5-13-31-27(22)33-26(20-6-3-2-4-7-20)17-38-21-11-12-24-25(15-21)35-29(37)34-24;1-17-2-3-18(12-23(17)30)15-36-11-9-19-8-10-32-28(26(19)29(36)37)33-14-21-5-7-25(38-21)20-4-6-24-22(13-20)27(31)35-16-34-24;1-15-9-17(3-5-20(15)29)16(2)37-14-36-21-7-8-31-27(25(21)28(37)38)33-11-18-4-6-24(39-18)22-10-19-23(12-32-22)34-13-35-26(19)30;1-16-5-6-18(13-23(16)29)17(2)35-28(36)21-4-3-11-31-27(21)32-14-20-8-10-25(37-20)19-7-9-24-22(12-19)26(30)34-15-33-24/h3-10,13-16,19-20,22H,11-12,17H2,1-2H3,(H,36,37)(H,38,40);4-12,14,16H,3,13,15H2,1-2H3,(H,32,33)(H,34,37)(H2,31,35,36);2-15,26H,16-17H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37);2-8,10,12-13,16H,9,11,14-15,30H2,1H3,(H,32,33)(H2,31,34,35);3-10,12-14,16H,11H2,1-2H3,(H,31,33)(H2,30,34,35);3-13,15,17H,14H2,1-2H3,(H,31,32)(H,35,36)(H2,30,33,34)/b4-3+,29-15-;;;;;/t22-;;26-;;16-;17-/m0.0.00/s1
InChIKeySTYDRZIWJKUIIM-VVTJBWHWSA-N
XLogP32.36
TPSA687.56 Ų
H-Bond Donors17
H-Bond Acceptors44
Rotatable Bonds45
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003154.70
LogP ≤ 532.36
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(3-amino-4-methylphenyl)methyl]-8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2,7-naphthyridin-1-one;5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-ethoxy-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]-2-[[(E)-3-[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]prop-2-enyl]amino]pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-methylphenyl)methyl]-8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2,7-naphthyridin-1-one;5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-ethoxy-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]-2-[[(E)-3-[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]prop-2-enyl]amino]pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-[(3-amino-4-methylphenyl)methyl]-8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2,7-naphthyridin-1-one;5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-ethoxy-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]-2-[[(E)-3-[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]prop-2-enyl]amino]pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide (CID 160936468) is 2-[(3-amino-4-methylphenyl)methyl]-8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2,7-naphthyridin-1-one;5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-ethoxy-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]-2-[[(E)-3-[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]prop-2-enyl]amino]pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(3-amino-4-methylphenyl)methyl]-8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2,7-naphthyridin-1-one;5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-ethoxy-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]-2-[[(E)-3-[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]prop-2-enyl]amino]pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-[(3-amino-4-methylphenyl)methyl]-8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2,7-naphthyridin-1-one;5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-ethoxy-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]-2-[[(E)-3-[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]prop-2-enyl]amino]pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide is CCOc1cnc(NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)c(C(=O)NCc2ccc(C)c(F)c2)c1.Cc1cc([C@H](C)n2cnc3ccnc(NCc4ccc(-c5cc6c(N)ncnc6cn5)s4)c3c2=O)ccc1F.Cc1ccc(CN2CCc3ccnc(NCc4ccc(-c5ccc6ncnc(N)c6c5)s4)c3C2=O)cc1N.Cc1ccc(CNC(=O)c2cccnc2N[C@@H](COc2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2)cc1F.Cc1ccc([C@H](C)NC(=O)c2cc(C#N)cnc2NC/C=C/c2ccc3c(c2)CC(=O)/C3=C\C2=CN=CC2)cc1.Cc1ccc([C@H](C)NC(=O)c2cccnc2NCc2ccc(-c3ccc4ncnc(N)c4c3)s2)cc1F.
What is the InChIKey of 2-[(3-amino-4-methylphenyl)methyl]-8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2,7-naphthyridin-1-one;5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-ethoxy-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]-2-[[(E)-3-[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]prop-2-enyl]amino]pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide?
The InChIKey is STYDRZIWJKUIIM-VVTJBWHWSA-N. The full InChI is InChI=1S/C33H29N5O2.C29H27FN6O2S.C29H26FN5O3.C29H27N7OS.C28H23FN8OS.C28H25FN6OS/c1-21-5-8-26(9-6-21)22(2)38-33(40)30-16-25(18-34)20-37-32(30)36-12-3-4-23-7-10-28-27(14-23)17-31(39)29(28)15-24-11-13-35-19-24;1-3-38-20-12-23(29(37)34-13-18-5-4-17(2)24(30)10-18)28(32-14-20)33-15-21-7-9-26(39-21)19-6-8-25-22(11-19)27(31)36-16-35-25;1-18-9-10-19(14-23(18)30)16-32-28(36)22-8-5-13-31-27(22)33-26(20-6-3-2-4-7-20)17-38-21-11-12-24-25(15-21)35-29(37)34-24;1-17-2-3-18(12-23(17)30)15-36-11-9-19-8-10-32-28(26(19)29(36)37)33-14-21-5-7-25(38-21)20-4-6-24-22(13-20)27(31)35-16-34-24;1-15-9-17(3-5-20(15)29)16(2)37-14-36-21-7-8-31-27(25(21)28(37)38)33-11-18-4-6-24(39-18)22-10-19-23(12-32-22)34-13-35-26(19)30;1-16-5-6-18(13-23(16)29)17(2)35-28(36)21-4-3-11-31-27(21)32-14-20-8-10-25(37-20)19-7-9-24-22(12-19)26(30)34-15-33-24/h3-10,13-16,19-20,22H,11-12,17H2,1-2H3,(H,36,37)(H,38,40);4-12,14,16H,3,13,15H2,1-2H3,(H,32,33)(H,34,37)(H2,31,35,36);2-15,26H,16-17H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37);2-8,10,12-13,16H,9,11,14-15,30H2,1H3,(H,32,33)(H2,31,34,35);3-10,12-14,16H,11H2,1-2H3,(H,31,33)(H2,30,34,35);3-13,15,17H,14H2,1-2H3,(H,31,32)(H,35,36)(H2,30,33,34)/b4-3+,29-15-;;;;;/t22-;;26-;;16-;17-/m0.0.00/s1.
What are the key properties of 2-[(3-amino-4-methylphenyl)methyl]-8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2,7-naphthyridin-1-one;5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-ethoxy-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]-2-[[(E)-3-[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]prop-2-enyl]amino]pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide?
2-[(3-amino-4-methylphenyl)methyl]-8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2,7-naphthyridin-1-one;5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-ethoxy-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]-2-[[(E)-3-[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]prop-2-enyl]amino]pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide has a molecular weight of 3154.70 g/mol, XLogP of 32.36, 45 rotatable bonds, 17 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-methylphenyl)methyl]-8-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-3,4-dihydro-2,7-naphthyridin-1-one;5-[[5-(4-aminopyrido[3,4-d]pyrimidin-6-yl)thiophen-2-yl]methylamino]-3-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]pyrido[4,3-d]pyrimidin-4-one;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-ethoxy-N-[(3-fluoro-4-methylphenyl)methyl]pyridine-3-carboxamide;2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]pyridine-3-carboxamide;5-cyano-N-[(1S)-1-(4-methylphenyl)ethyl]-2-[[(E)-3-[(1Z)-2-oxo-1-(3H-pyrrol-4-ylmethylidene)-3H-inden-5-yl]prop-2-enyl]amino]pyridine-3-carboxamide;N-[(3-fluoro-4-methylphenyl)methyl]-2-[[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 160936468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).