1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]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-[(4R)-1,4-dimethylpiperidin-3-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-[(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C92H87Cl3F4N24O9 — CID 158684811

About 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]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-[(4R)-1,4-dimethylpiperidin-3-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-[(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]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-cyclopropyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]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-[(4R)-1,4-dimethylpiperidin-3-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-[(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 158684811) has the molecular formula C92H87Cl3F4N24O9 and a molecular weight of 1855.22 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]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-[(4R)-1,4-dimethylpiperidin-3-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-[(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]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-cyclopropyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]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-[(4R)-1,4-dimethylpiperidin-3-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-[(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 158684811
• Molecular Formula: C92H87Cl3F4N24O9
• Molecular Weight: 1855.22 g/mol
• Exact Mass: 1852.61
• IUPAC Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]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-[(4R)-1,4-dimethylpiperidin-3-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-[(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC3CN(C)CC[C@H]3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(Oc3ccc(F)c4c3CN(C)CC4)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C3CC3)C4)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C33H30ClFN8O3.C31H27ClF2N8O3.C28H30ClFN8O3/c1-2-27(44)41-12-14-42(15-13-41)31-22-8-10-36-32(46-30-23-17-37-40-25(23)16-24(35)28(30)34)29(22)38-33(39-31)45-26-5-3-4-19-18-43(20-6-7-20)11-9-21(19)26;1-3-25(43)41-10-12-42(13-11-41)29-18-6-8-35-30(45-28-19-15-36-39-23(19)14-22(34)26(28)32)27(18)37-31(38-29)44-24-5-4-21(33)17-7-9-40(2)16-20(17)24;1-4-22(39)37-9-11-38(12-10-37)26-17-5-7-31-27(41-25-18-14-32-35-20(18)13-19(30)23(25)29)24(17)33-28(34-26)40-21-15-36(3)8-6-16(21)2/h2-5,8,10,16-17,20H,1,6-7,9,11-15,18H2,(H,37,40);3-6,8,14-15H,1,7,9-13,16H2,2H3,(H,36,39);4-5,7,13-14,16,21H,1,6,8-12,15H2,2-3H3,(H,32,35)/t;;16-,21?/m..1/s1
• InChIKey: IFPGTQTWFRCMOR-XLOZRZTKSA-N
• XLogP: 14.91
• TPSA: 337.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1855.22
LogP ≤ 5	14.91
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-cyclopropyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]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-[(4R)-1,4-dimethylpiperidin-3-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-[(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]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-cyclopropyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]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-[(4R)-1,4-dimethylpiperidin-3-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-[(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 158684811) is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]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-[(4R)-1,4-dimethylpiperidin-3-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-[(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-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-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]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-[(4R)-1,4-dimethylpiperidin-3-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-[(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]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-cyclopropyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]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-[(4R)-1,4-dimethylpiperidin-3-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-[(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC3CN(C)CC[C@H]3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(Oc3ccc(F)c4c3CN(C)CC4)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C3CC3)C4)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-cyclopropyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]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-[(4R)-1,4-dimethylpiperidin-3-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-[(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is IFPGTQTWFRCMOR-XLOZRZTKSA-N. The full InChI is InChI=1S/C33H30ClFN8O3.C31H27ClF2N8O3.C28H30ClFN8O3/c1-2-27(44)41-12-14-42(15-13-41)31-22-8-10-36-32(46-30-23-17-37-40-25(23)16-24(35)28(30)34)29(22)38-33(39-31)45-26-5-3-4-19-18-43(20-6-7-20)11-9-21(19)26;1-3-25(43)41-10-12-42(13-11-41)29-18-6-8-35-30(45-28-19-15-36-39-23(19)14-22(34)26(28)32)27(18)37-31(38-29)44-24-5-4-21(33)17-7-9-40(2)16-20(17)24;1-4-22(39)37-9-11-38(12-10-37)26-17-5-7-31-27(41-25-18-14-32-35-20(18)13-19(30)23(25)29)24(17)33-28(34-26)40-21-15-36(3)8-6-16(21)2/h2-5,8,10,16-17,20H,1,6-7,9,11-15,18H2,(H,37,40);3-6,8,14-15H,1,7,9-13,16H2,2H3,(H,36,39);4-5,7,13-14,16,21H,1,6,8-12,15H2,2-3H3,(H,32,35)/t;;16-,21?/m..1/s1.

What are the key properties of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-cyclopropyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]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-[(4R)-1,4-dimethylpiperidin-3-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-[(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]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-cyclopropyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]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-[(4R)-1,4-dimethylpiperidin-3-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-[(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1855.22 g/mol, XLogP of 14.91, 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-cyclopropyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]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-[(4R)-1,4-dimethylpiperidin-3-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-[(5-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158684811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).