1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-methoxyphenoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(1-methylpyrazol-4-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[2-(trifluoromethyl)phenoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C81H64Cl3F6N23O10 — CID 159557112

About 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-methoxyphenoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(1-methylpyrazol-4-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[2-(trifluoromethyl)phenoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-methoxyphenoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(1-methylpyrazol-4-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[2-(trifluoromethyl)phenoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 159557112) has the molecular formula C81H64Cl3F6N23O10 and a molecular weight of 1739.90 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-methoxyphenoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(1-methylpyrazol-4-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[2-(trifluoromethyl)phenoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-methoxyphenoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(1-methylpyrazol-4-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[2-(trifluoromethyl)phenoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 159557112
• Molecular Formula: C81H64Cl3F6N23O10
• Molecular Weight: 1739.90 g/mol
• Exact Mass: 1737.42
• IUPAC Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-methoxyphenoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(1-methylpyrazol-4-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[2-(trifluoromethyl)phenoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(Oc3ccccc3C(F)(F)F)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(Oc3ccccc3OC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(Oc3cnn(C)c3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C28H20ClF4N7O3.C28H23ClFN7O4.C25H21ClFN9O3/c1-2-21(41)39-9-11-40(12-10-39)25-15-7-8-34-26(43-24-16-14-35-38-19(16)13-18(30)22(24)29)23(15)36-27(37-25)42-20-6-4-3-5-17(20)28(31,32)33;1-3-22(38)36-10-12-37(13-11-36)26-16-8-9-31-27(41-25-17-15-32-35-19(17)14-18(30)23(25)29)24(16)33-28(34-26)40-21-7-5-4-6-20(21)39-2;1-3-19(37)35-6-8-36(9-7-35)23-15-4-5-28-24(21(15)31-25(32-23)38-14-11-30-34(2)13-14)39-22-16-12-29-33-18(16)10-17(27)20(22)26/h2-8,13-14H,1,9-12H2,(H,35,38);3-9,14-15H,1,10-13H2,2H3,(H,32,35);3-5,10-13H,1,6-9H2,2H3,(H,29,33)
• InChIKey: MGDDKYUPGQRUIU-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 355.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1739.90
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-methoxyphenoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(1-methylpyrazol-4-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[2-(trifluoromethyl)phenoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-methoxyphenoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(1-methylpyrazol-4-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[2-(trifluoromethyl)phenoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 159557112) is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-methoxyphenoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(1-methylpyrazol-4-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[2-(trifluoromethyl)phenoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-methoxyphenoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(1-methylpyrazol-4-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[2-(trifluoromethyl)phenoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-methoxyphenoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(1-methylpyrazol-4-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[2-(trifluoromethyl)phenoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(Oc3ccccc3C(F)(F)F)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(Oc3ccccc3OC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(Oc3cnn(C)c3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.

What is the InChIKey of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-methoxyphenoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(1-methylpyrazol-4-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[2-(trifluoromethyl)phenoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is MGDDKYUPGQRUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF4N7O3.C28H23ClFN7O4.C25H21ClFN9O3/c1-2-21(41)39-9-11-40(12-10-39)25-15-7-8-34-26(43-24-16-14-35-38-19(16)13-18(30)22(24)29)23(15)36-27(37-25)42-20-6-4-3-5-17(20)28(31,32)33;1-3-22(38)36-10-12-37(13-11-36)26-16-8-9-31-27(41-25-17-15-32-35-19(17)14-18(30)23(25)29)24(16)33-28(34-26)40-21-7-5-4-6-20(21)39-2;1-3-19(37)35-6-8-36(9-7-35)23-15-4-5-28-24(21(15)31-25(32-23)38-14-11-30-34(2)13-14)39-22-16-12-29-33-18(16)10-17(27)20(22)26/h2-8,13-14H,1,9-12H2,(H,35,38);3-9,14-15H,1,10-13H2,2H3,(H,32,35);3-5,10-13H,1,6-9H2,2H3,(H,29,33).

What are the key properties of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-methoxyphenoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(1-methylpyrazol-4-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[2-(trifluoromethyl)phenoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-methoxyphenoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(1-methylpyrazol-4-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[2-(trifluoromethyl)phenoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1739.90 g/mol, XLogP of 15.10, 19 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-methoxyphenoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(1-methylpyrazol-4-yl)oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[2-(trifluoromethyl)phenoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159557112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).