1-chloro-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]propan-2-one;(2E)-2-(cyclopropylmethylidene)-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-oxobutanenitrile;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-(trifluoromethyl)phenyl]quinazolin-4-amine;3-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-pyrrol-1-ylquinazolin-4-amine

C126H100ClF3N38O9 — CID 157304496

About 1-chloro-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]propan-2-one;(2E)-2-(cyclopropylmethylidene)-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-oxobutanenitrile;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-(trifluoromethyl)phenyl]quinazolin-4-amine;3-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-pyrrol-1-ylquinazolin-4-amine

1-chloro-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]propan-2-one;(2E)-2-(cyclopropylmethylidene)-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-oxobutanenitrile;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-(trifluoromethyl)phenyl]quinazolin-4-amine;3-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-pyrrol-1-ylquinazolin-4-amine (PubChem CID 157304496) has the molecular formula C126H100ClF3N38O9 and a molecular weight of 2382.89 g/mol. Its IUPAC name is 1-chloro-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]propan-2-one;(2E)-2-(cyclopropylmethylidene)-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-oxobutanenitrile;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-(trifluoromethyl)phenyl]quinazolin-4-amine;3-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-pyrrol-1-ylquinazolin-4-amine.

Molecular Properties

• Compound Name: 1-chloro-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]propan-2-one;(2E)-2-(cyclopropylmethylidene)-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-oxobutanenitrile;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-(trifluoromethyl)phenyl]quinazolin-4-amine;3-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-pyrrol-1-ylquinazolin-4-amine
• PubChem CID: 157304496
• Molecular Formula: C126H100ClF3N38O9
• Molecular Weight: 2382.89 g/mol
• Exact Mass: 2380.82
• IUPAC Name: 1-chloro-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]propan-2-one;(2E)-2-(cyclopropylmethylidene)-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-oxobutanenitrile;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-(trifluoromethyl)phenyl]quinazolin-4-amine;3-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-pyrrol-1-ylquinazolin-4-amine
• SMILES: C=C(C)C(=O)Cc1ccc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2c1.CC1(C)COC(Cc2ccc3ncnc(Nc4ccc(Oc5cc6nncn6cn5)c(C(F)(F)F)c4)c3c2)=N1.Cc1cc(Nc2ncnc3ccc(-n4cccc4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C(C#N)=C/C4CC4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC(=O)CCl)cc23)ccc1Oc1cc2nncn2cn1
• InChI: InChI=1S/C28H22N8O2.C26H21F3N8O2.C25H21N7O2.C24H18N8O.C23H18ClN7O2/c1-17-8-21(5-7-25(17)38-27-12-26-35-33-16-36(26)15-32-27)34-28-22-10-19(4-6-23(22)30-14-31-28)11-24(37)20(13-29)9-18-2-3-18;1-25(2)11-38-23(35-25)8-15-3-5-19-17(7-15)24(31-12-30-19)34-16-4-6-20(18(9-16)26(27,28)29)39-22-10-21-36-33-14-37(21)13-32-22;1-15(2)21(33)10-17-4-6-20-19(9-17)25(27-12-26-20)30-18-5-7-22(16(3)8-18)34-24-11-23-31-29-14-32(23)13-28-24;1-16-10-17(4-7-21(16)33-23-12-22-30-28-15-32(22)14-27-23)29-24-19-11-18(31-8-2-3-9-31)5-6-20(19)25-13-26-24;1-14-6-16(3-5-20(14)33-22-9-21-30-28-13-31(21)12-27-22)29-23-18-8-15(7-17(32)10-24)2-4-19(18)25-11-26-23/h4-10,12,14-16,18H,2-3,11H2,1H3,(H,30,31,34);3-7,9-10,12-14H,8,11H2,1-2H3,(H,30,31,34);4-9,11-14H,1,10H2,2-3H3,(H,26,27,30);2-15H,1H3,(H,25,26,29);2-6,8-9,11-13H,7,10H2,1H3,(H,25,26,29)/b20-9+
• InChIKey: BCHIMKFKFFXVBV-XBONGCGDSA-N
• XLogP: 23.82
• TPSA: 552.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 47
• Rotatable Bonds: 33
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2382.89
LogP ≤ 5	23.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]propan-2-one;(2E)-2-(cyclopropylmethylidene)-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-oxobutanenitrile;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-(trifluoromethyl)phenyl]quinazolin-4-amine;3-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-pyrrol-1-ylquinazolin-4-amine?

The IUPAC name of 1-chloro-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]propan-2-one;(2E)-2-(cyclopropylmethylidene)-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-oxobutanenitrile;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-(trifluoromethyl)phenyl]quinazolin-4-amine;3-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-pyrrol-1-ylquinazolin-4-amine (CID 157304496) is 1-chloro-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]propan-2-one;(2E)-2-(cyclopropylmethylidene)-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-oxobutanenitrile;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-(trifluoromethyl)phenyl]quinazolin-4-amine;3-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-pyrrol-1-ylquinazolin-4-amine.

What is the SMILES notation for 1-chloro-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]propan-2-one;(2E)-2-(cyclopropylmethylidene)-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-oxobutanenitrile;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-(trifluoromethyl)phenyl]quinazolin-4-amine;3-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-pyrrol-1-ylquinazolin-4-amine?

The canonical SMILES for 1-chloro-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]propan-2-one;(2E)-2-(cyclopropylmethylidene)-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-oxobutanenitrile;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-(trifluoromethyl)phenyl]quinazolin-4-amine;3-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-pyrrol-1-ylquinazolin-4-amine is C=C(C)C(=O)Cc1ccc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2c1.CC1(C)COC(Cc2ccc3ncnc(Nc4ccc(Oc5cc6nncn6cn5)c(C(F)(F)F)c4)c3c2)=N1.Cc1cc(Nc2ncnc3ccc(-n4cccc4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC(=O)/C(C#N)=C/C4CC4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC(=O)CCl)cc23)ccc1Oc1cc2nncn2cn1.

What is the InChIKey of 1-chloro-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]propan-2-one;(2E)-2-(cyclopropylmethylidene)-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-oxobutanenitrile;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-(trifluoromethyl)phenyl]quinazolin-4-amine;3-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-pyrrol-1-ylquinazolin-4-amine?

The InChIKey is BCHIMKFKFFXVBV-XBONGCGDSA-N. The full InChI is InChI=1S/C28H22N8O2.C26H21F3N8O2.C25H21N7O2.C24H18N8O.C23H18ClN7O2/c1-17-8-21(5-7-25(17)38-27-12-26-35-33-16-36(26)15-32-27)34-28-22-10-19(4-6-23(22)30-14-31-28)11-24(37)20(13-29)9-18-2-3-18;1-25(2)11-38-23(35-25)8-15-3-5-19-17(7-15)24(31-12-30-19)34-16-4-6-20(18(9-16)26(27,28)29)39-22-10-21-36-33-14-37(21)13-32-22;1-15(2)21(33)10-17-4-6-20-19(9-17)25(27-12-26-20)30-18-5-7-22(16(3)8-18)34-24-11-23-31-29-14-32(23)13-28-24;1-16-10-17(4-7-21(16)33-23-12-22-30-28-15-32(22)14-27-23)29-24-19-11-18(31-8-2-3-9-31)5-6-20(19)25-13-26-24;1-14-6-16(3-5-20(14)33-22-9-21-30-28-13-31(21)12-27-22)29-23-18-8-15(7-17(32)10-24)2-4-19(18)25-11-26-23/h4-10,12,14-16,18H,2-3,11H2,1H3,(H,30,31,34);3-7,9-10,12-14H,8,11H2,1-2H3,(H,30,31,34);4-9,11-14H,1,10H2,2-3H3,(H,26,27,30);2-15H,1H3,(H,25,26,29);2-6,8-9,11-13H,7,10H2,1H3,(H,25,26,29)/b20-9+;;;;.

What are the key properties of 1-chloro-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]propan-2-one;(2E)-2-(cyclopropylmethylidene)-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-oxobutanenitrile;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-(trifluoromethyl)phenyl]quinazolin-4-amine;3-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-pyrrol-1-ylquinazolin-4-amine?

1-chloro-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]propan-2-one;(2E)-2-(cyclopropylmethylidene)-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-oxobutanenitrile;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-(trifluoromethyl)phenyl]quinazolin-4-amine;3-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-pyrrol-1-ylquinazolin-4-amine has a molecular weight of 2382.89 g/mol, XLogP of 23.82, 33 rotatable bonds, 5 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]propan-2-one;(2E)-2-(cyclopropylmethylidene)-4-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-3-oxobutanenitrile;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)-3-(trifluoromethyl)phenyl]quinazolin-4-amine;3-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]but-3-en-2-one;N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]-6-pyrrol-1-ylquinazolin-4-amine is sourced from PubChem (CID 157304496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).