1-[4-[2-[3-(dimethylamino)azetidin-1-yl]-8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-ethyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C99H100F6N32O8 — CID 157467130

About 1-[4-[2-[3-(dimethylamino)azetidin-1-yl]-8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-ethyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[3-(dimethylamino)azetidin-1-yl]-8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-ethyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 157467130) has the molecular formula C99H100F6N32O8 and a molecular weight of 1980.09 g/mol. Its IUPAC name is 1-[4-[2-[3-(dimethylamino)azetidin-1-yl]-8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-ethyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[3-(dimethylamino)azetidin-1-yl]-8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-ethyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 157467130
• Molecular Formula: C99H100F6N32O8
• Molecular Weight: 1980.09 g/mol
• Exact Mass: 1978.83
• IUPAC Name: 1-[4-[2-[3-(dimethylamino)azetidin-1-yl]-8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-ethyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c(Oc4c(C(F)(F)F)ccc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(N3CCN(C)CC3)nc3c(Oc4c(C)ccc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(Oc4c(C(F)(F)F)ccc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(Oc4c(CC)ccc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C27H28F3N9O2.C27H31N9O2.C23H23N7O2.C22H18F3N7O2/c1-4-21(40)37-9-11-38(12-10-37)24-17-7-8-31-25(22(17)33-26(34-24)39-14-16(15-39)36(2)3)41-23-18-13-32-35-20(18)6-5-19(23)27(28,29)30;1-4-22(37)34-13-15-35(16-14-34)25-19-7-8-28-26(38-24-18(2)5-6-21-20(24)17-29-32-21)23(19)30-27(31-25)36-11-9-33(3)10-12-36;1-3-15-5-6-18-17(13-27-28-18)21(15)32-23-20-16(7-8-24-23)22(26-14-25-20)30-11-9-29(10-12-30)19(31)4-2;1-2-17(33)31-7-9-32(10-8-31)20-13-5-6-26-21(18(13)27-12-28-20)34-19-14-11-29-30-16(14)4-3-15(19)22(23,24)25/h4-8,13,16H,1,9-12,14-15H2,2-3H3,(H,32,35);4-8,17H,1,9-16H2,2-3H3,(H,29,32);4-8,13-14H,2-3,9-12H2,1H3,(H,27,28);2-6,11-12H,1,7-10H2,(H,29,30)
• InChIKey: BUPOOIYZCWBQKQ-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 413.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1980.09
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-(dimethylamino)azetidin-1-yl]-8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-ethyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[3-(dimethylamino)azetidin-1-yl]-8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-ethyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 157467130) is 1-[4-[2-[3-(dimethylamino)azetidin-1-yl]-8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-ethyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[3-(dimethylamino)azetidin-1-yl]-8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-ethyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[3-(dimethylamino)azetidin-1-yl]-8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-ethyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c(Oc4c(C(F)(F)F)ccc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(N3CCN(C)CC3)nc3c(Oc4c(C)ccc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(Oc4c(C(F)(F)F)ccc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(Oc4c(CC)ccc5[nH]ncc45)nccc23)CC1.

What is the InChIKey of 1-[4-[2-[3-(dimethylamino)azetidin-1-yl]-8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-ethyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is BUPOOIYZCWBQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N9O2.C27H31N9O2.C23H23N7O2.C22H18F3N7O2/c1-4-21(40)37-9-11-38(12-10-37)24-17-7-8-31-25(22(17)33-26(34-24)39-14-16(15-39)36(2)3)41-23-18-13-32-35-20(18)6-5-19(23)27(28,29)30;1-4-22(37)34-13-15-35(16-14-34)25-19-7-8-28-26(38-24-18(2)5-6-21-20(24)17-29-32-21)23(19)30-27(31-25)36-11-9-33(3)10-12-36;1-3-15-5-6-18-17(13-27-28-18)21(15)32-23-20-16(7-8-24-23)22(26-14-25-20)30-11-9-29(10-12-30)19(31)4-2;1-2-17(33)31-7-9-32(10-8-31)20-13-5-6-26-21(18(13)27-12-28-20)34-19-14-11-29-30-16(14)4-3-15(19)22(23,24)25/h4-8,13,16H,1,9-12,14-15H2,2-3H3,(H,32,35);4-8,17H,1,9-16H2,2-3H3,(H,29,32);4-8,13-14H,2-3,9-12H2,1H3,(H,27,28);2-6,11-12H,1,7-10H2,(H,29,30).

What are the key properties of 1-[4-[2-[3-(dimethylamino)azetidin-1-yl]-8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-ethyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[3-(dimethylamino)azetidin-1-yl]-8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-ethyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1980.09 g/mol, XLogP of 12.52, 20 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-(dimethylamino)azetidin-1-yl]-8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-ethyl-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-methyl-1H-indazol-4-yl)oxy]-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[[5-(trifluoromethyl)-1H-indazol-4-yl]oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157467130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).