cyclopropylmethyl 2-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]acetate;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-hydroxy-5-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]hexane-2-thione;6-[2-[(2-methylsulfonylethylamino)methyl]pyrrol-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one

C139H132N40O13S2 — CID 159822391

About cyclopropylmethyl 2-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]acetate;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-hydroxy-5-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]hexane-2-thione;6-[2-[(2-methylsulfonylethylamino)methyl]pyrrol-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one

cyclopropylmethyl 2-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]acetate;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-hydroxy-5-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]hexane-2-thione;6-[2-[(2-methylsulfonylethylamino)methyl]pyrrol-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one (PubChem CID 159822391) has the molecular formula C139H132N40O13S2 and a molecular weight of 2634.99 g/mol. Its IUPAC name is cyclopropylmethyl 2-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]acetate;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-hydroxy-5-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]hexane-2-thione;6-[2-[(2-methylsulfonylethylamino)methyl]pyrrol-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: cyclopropylmethyl 2-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]acetate;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-hydroxy-5-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]hexane-2-thione;6-[2-[(2-methylsulfonylethylamino)methyl]pyrrol-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one
• PubChem CID: 159822391
• Molecular Formula: C139H132N40O13S2
• Molecular Weight: 2634.99 g/mol
• Exact Mass: 2633.03
• IUPAC Name: cyclopropylmethyl 2-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]acetate;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-hydroxy-5-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]hexane-2-thione;6-[2-[(2-methylsulfonylethylamino)methyl]pyrrol-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC2(CC1)CN=C(Cc1ccc3ncnc(Nc4ccc(Oc5cc6nncn6cn5)c(C)c4)c3c1)O2.Cc1c(Nc2ncnc3ccc(CC4=NC(C)(C)CO4)cc23)ccc(Oc2cc3nncn3cn2)c1C.Cc1cc(Nc2ncnc3ccc(-n4cccc4CNCCS(C)(=O)=O)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC(=O)OCC4CC4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC(=S)CCC(C)(C)O)cc23)ccc1Oc1cc2nncn2cn1
• InChI: InChI=1S/C31H29N9O3.C28H27N9O3S.C27H26N8O2.C27H27N7O2S.C26H23N7O3/c1-3-29(41)39-10-8-31(9-11-39)16-32-28(43-31)14-21-4-6-24-23(13-21)30(34-17-33-24)37-22-5-7-25(20(2)12-22)42-27-15-26-38-36-19-40(26)18-35-27;1-19-12-20(5-8-25(19)40-27-14-26-35-33-18-36(26)17-32-27)34-28-23-13-21(6-7-24(23)30-16-31-28)37-10-3-4-22(37)15-29-9-11-41(2,38)39;1-16-17(2)22(37-24-11-23-34-31-15-35(23)14-30-24)8-7-20(16)32-26-19-9-18(5-6-21(19)28-13-29-26)10-25-33-27(3,4)12-36-25;1-17-10-19(5-7-23(17)36-25-13-24-33-31-16-34(24)15-30-25)32-26-21-12-18(4-6-22(21)28-14-29-26)11-20(37)8-9-27(2,3)35;1-16-8-19(5-7-22(16)36-24-11-23-32-30-15-33(23)14-29-24)31-26-20-9-18(4-6-21(20)27-13-28-26)10-25(34)35-12-17-2-3-17/h3-7,12-13,15,17-19H,1,8-11,14,16H2,2H3,(H,33,34,37);3-8,10,12-14,16-18,29H,9,11,15H2,1-2H3,(H,30,31,34);5-9,11,13-15H,10,12H2,1-4H3,(H,28,29,32);4-7,10,12-16,35H,8-9,11H2,1-3H3,(H,28,29,32);4-9,11,13-15,17H,2-3,10,12H2,1H3,(H,27,28,31)
• InChIKey: NMKFYBJHOHJJFP-UHFFFAOYSA-N
• XLogP: 23.02
• TPSA: 611.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 53
• Rotatable Bonds: 40
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2634.99
LogP ≤ 5	23.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]acetate;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-hydroxy-5-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]hexane-2-thione;6-[2-[(2-methylsulfonylethylamino)methyl]pyrrol-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one?

The IUPAC name of cyclopropylmethyl 2-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]acetate;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-hydroxy-5-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]hexane-2-thione;6-[2-[(2-methylsulfonylethylamino)methyl]pyrrol-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one (CID 159822391) is cyclopropylmethyl 2-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]acetate;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-hydroxy-5-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]hexane-2-thione;6-[2-[(2-methylsulfonylethylamino)methyl]pyrrol-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one.

What is the SMILES notation for cyclopropylmethyl 2-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]acetate;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-hydroxy-5-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]hexane-2-thione;6-[2-[(2-methylsulfonylethylamino)methyl]pyrrol-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one?

The canonical SMILES for cyclopropylmethyl 2-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]acetate;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-hydroxy-5-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]hexane-2-thione;6-[2-[(2-methylsulfonylethylamino)methyl]pyrrol-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one is C=CC(=O)N1CCC2(CC1)CN=C(Cc1ccc3ncnc(Nc4ccc(Oc5cc6nncn6cn5)c(C)c4)c3c1)O2.Cc1c(Nc2ncnc3ccc(CC4=NC(C)(C)CO4)cc23)ccc(Oc2cc3nncn3cn2)c1C.Cc1cc(Nc2ncnc3ccc(-n4cccc4CNCCS(C)(=O)=O)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC(=O)OCC4CC4)cc23)ccc1Oc1cc2nncn2cn1.Cc1cc(Nc2ncnc3ccc(CC(=S)CCC(C)(C)O)cc23)ccc1Oc1cc2nncn2cn1.

What is the InChIKey of cyclopropylmethyl 2-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]acetate;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-hydroxy-5-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]hexane-2-thione;6-[2-[(2-methylsulfonylethylamino)methyl]pyrrol-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one?

The InChIKey is NMKFYBJHOHJJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O3.C28H27N9O3S.C27H26N8O2.C27H27N7O2S.C26H23N7O3/c1-3-29(41)39-10-8-31(9-11-39)16-32-28(43-31)14-21-4-6-24-23(13-21)30(34-17-33-24)37-22-5-7-25(20(2)12-22)42-27-15-26-38-36-19-40(26)18-35-27;1-19-12-20(5-8-25(19)40-27-14-26-35-33-18-36(26)17-32-27)34-28-23-13-21(6-7-24(23)30-16-31-28)37-10-3-4-22(37)15-29-9-11-41(2,38)39;1-16-17(2)22(37-24-11-23-34-31-15-35(23)14-30-24)8-7-20(16)32-26-19-9-18(5-6-21(19)28-13-29-26)10-25-33-27(3,4)12-36-25;1-17-10-19(5-7-23(17)36-25-13-24-33-31-16-34(24)15-30-25)32-26-21-12-18(4-6-22(21)28-14-29-26)11-20(37)8-9-27(2,3)35;1-16-8-19(5-7-22(16)36-24-11-23-32-30-15-33(23)14-29-24)31-26-20-9-18(4-6-21(20)27-13-28-26)10-25(34)35-12-17-2-3-17/h3-7,12-13,15,17-19H,1,8-11,14,16H2,2H3,(H,33,34,37);3-8,10,12-14,16-18,29H,9,11,15H2,1-2H3,(H,30,31,34);5-9,11,13-15H,10,12H2,1-4H3,(H,28,29,32);4-7,10,12-16,35H,8-9,11H2,1-3H3,(H,28,29,32);4-9,11,13-15,17H,2-3,10,12H2,1H3,(H,27,28,31).

What are the key properties of cyclopropylmethyl 2-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]acetate;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-hydroxy-5-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]hexane-2-thione;6-[2-[(2-methylsulfonylethylamino)methyl]pyrrol-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one?

cyclopropylmethyl 2-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]acetate;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-hydroxy-5-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]hexane-2-thione;6-[2-[(2-methylsulfonylethylamino)methyl]pyrrol-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one has a molecular weight of 2634.99 g/mol, XLogP of 23.02, 40 rotatable bonds, 7 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl 2-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]acetate;6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-N-[2,3-dimethyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-hydroxy-5-methyl-1-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]hexane-2-thione;6-[2-[(2-methylsulfonylethylamino)methyl]pyrrol-1-yl]-N-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;1-[2-[[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]dec-2-en-8-yl]prop-2-en-1-one is sourced from PubChem (CID 159822391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).