(E)-N-cyclopropyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-N,N-dimethyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-N-(2-hydroxyethyl)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[4-(4-imidazo[1,2-a]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one

C136H125N39O12 — CID 157150587

About (E)-N-cyclopropyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-N,N-dimethyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-N-(2-hydroxyethyl)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[4-(4-imidazo[1,2-a]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one

(E)-N-cyclopropyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-N,N-dimethyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-N-(2-hydroxyethyl)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[4-(4-imidazo[1,2-a]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one (PubChem CID 157150587) has the molecular formula C136H125N39O12 and a molecular weight of 2497.76 g/mol. Its IUPAC name is (E)-N-cyclopropyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-N,N-dimethyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-N-(2-hydroxyethyl)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[4-(4-imidazo[1,2-a]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-N-cyclopropyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-N,N-dimethyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-N-(2-hydroxyethyl)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[4-(4-imidazo[1,2-a]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one
• PubChem CID: 157150587
• Molecular Formula: C136H125N39O12
• Molecular Weight: 2497.76 g/mol
• Exact Mass: 2496.04
• IUPAC Name: (E)-N-cyclopropyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-N,N-dimethyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-N-(2-hydroxyethyl)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[4-(4-imidazo[1,2-a]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one
• SMILES: CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1CC(=O)/C=C/[C@H]1CCCN1.Cc1cc(Nc2ncnc3ccc(/C=C/C(=O)N(C)C)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(/C=C/C(=O)NC4CC4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(/C=C/C(=O)NCCO)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccn2ccnc2n1
• InChI: InChI=1S/C30H30N8O3.C30H29N7O2.C26H22N8O2.C25H22N8O3.C25H22N8O2/c1-3-40-27-14-25-24(13-20(27)12-23(39)8-6-21-5-4-10-31-21)30(33-16-32-25)36-22-7-9-26(19(2)11-22)41-29-15-28-37-35-18-38(28)17-34-29;1-20-16-22(6-10-27(20)39-28-11-14-37-15-12-31-30(37)35-28)34-29-25-18-21(5-9-26(25)32-19-33-29)17-24(38)8-7-23-4-3-13-36(23)2;1-16-10-19(6-8-22(16)36-25-12-23-33-30-15-34(23)14-29-25)32-26-20-11-17(2-7-21(20)27-13-28-26)3-9-24(35)31-18-4-5-18;1-16-10-18(4-6-21(16)36-24-12-22-32-30-15-33(22)14-29-24)31-25-19-11-17(2-5-20(19)27-13-28-25)3-7-23(35)26-8-9-34;1-16-10-18(6-8-21(16)35-23-12-22-31-29-15-33(22)14-28-23)30-25-19-11-17(5-9-24(34)32(2)3)4-7-20(19)26-13-27-25/h6-9,11,13-18,21,31H,3-5,10,12H2,1-2H3,(H,32,33,36);5-12,14-16,18-19,23H,3-4,13,17H2,1-2H3,(H,32,33,34);2-3,6-15,18H,4-5H2,1H3,(H,31,35)(H,27,28,32);2-7,10-15,34H,8-9H2,1H3,(H,26,35)(H,27,28,31);4-15H,1-3H3,(H,26,27,30)/b8-6+;8-7+;9-3+;7-3+;9-5+/t21-;23-;;;/m11.../s1
• InChIKey: ALFDJIVXDDWLIG-WMIRHWFBSA-N
• XLogP: 21.26
• TPSA: 595.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 48
• Rotatable Bonds: 39
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2497.76
LogP ≤ 5	21.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopropyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-N,N-dimethyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-N-(2-hydroxyethyl)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[4-(4-imidazo[1,2-a]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one?

The IUPAC name of (E)-N-cyclopropyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-N,N-dimethyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-N-(2-hydroxyethyl)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[4-(4-imidazo[1,2-a]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one (CID 157150587) is (E)-N-cyclopropyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-N,N-dimethyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-N-(2-hydroxyethyl)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[4-(4-imidazo[1,2-a]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one.

What is the SMILES notation for (E)-N-cyclopropyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-N,N-dimethyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-N-(2-hydroxyethyl)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[4-(4-imidazo[1,2-a]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one?

The canonical SMILES for (E)-N-cyclopropyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-N,N-dimethyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-N-(2-hydroxyethyl)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[4-(4-imidazo[1,2-a]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one is CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1CC(=O)/C=C/[C@H]1CCCN1.Cc1cc(Nc2ncnc3ccc(/C=C/C(=O)N(C)C)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(/C=C/C(=O)NC4CC4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(/C=C/C(=O)NCCO)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccn2ccnc2n1.

What is the InChIKey of (E)-N-cyclopropyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-N,N-dimethyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-N-(2-hydroxyethyl)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[4-(4-imidazo[1,2-a]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one?

The InChIKey is ALFDJIVXDDWLIG-WMIRHWFBSA-N. The full InChI is InChI=1S/C30H30N8O3.C30H29N7O2.C26H22N8O2.C25H22N8O3.C25H22N8O2/c1-3-40-27-14-25-24(13-20(27)12-23(39)8-6-21-5-4-10-31-21)30(33-16-32-25)36-22-7-9-26(19(2)11-22)41-29-15-28-37-35-18-38(28)17-34-29;1-20-16-22(6-10-27(20)39-28-11-14-37-15-12-31-30(37)35-28)34-29-25-18-21(5-9-26(25)32-19-33-29)17-24(38)8-7-23-4-3-13-36(23)2;1-16-10-19(6-8-22(16)36-25-12-23-33-30-15-34(23)14-29-25)32-26-20-11-17(2-7-21(20)27-13-28-26)3-9-24(35)31-18-4-5-18;1-16-10-18(4-6-21(16)36-24-12-22-32-30-15-33(22)14-29-24)31-25-19-11-17(2-5-20(19)27-13-28-25)3-7-23(35)26-8-9-34;1-16-10-18(6-8-21(16)35-23-12-22-31-29-15-33(22)14-28-23)30-25-19-11-17(5-9-24(34)32(2)3)4-7-20(19)26-13-27-25/h6-9,11,13-18,21,31H,3-5,10,12H2,1-2H3,(H,32,33,36);5-12,14-16,18-19,23H,3-4,13,17H2,1-2H3,(H,32,33,34);2-3,6-15,18H,4-5H2,1H3,(H,31,35)(H,27,28,32);2-7,10-15,34H,8-9H2,1H3,(H,26,35)(H,27,28,31);4-15H,1-3H3,(H,26,27,30)/b8-6+;8-7+;9-3+;7-3+;9-5+/t21-;23-;;;/m11.../s1.

What are the key properties of (E)-N-cyclopropyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-N,N-dimethyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-N-(2-hydroxyethyl)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[4-(4-imidazo[1,2-a]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one?

(E)-N-cyclopropyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-N,N-dimethyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-N-(2-hydroxyethyl)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[4-(4-imidazo[1,2-a]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one has a molecular weight of 2497.76 g/mol, XLogP of 21.26, 39 rotatable bonds, 9 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-cyclopropyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-N,N-dimethyl-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one;(E)-N-(2-hydroxyethyl)-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]prop-2-enamide;(E)-1-[4-(4-imidazo[1,2-a]pyrimidin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-1-methylpyrrolidin-2-yl]but-3-en-2-one is sourced from PubChem (CID 157150587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).