1-[4-[2-[(3R,4R)-1-tert-butyl-4-methoxypyrrolidin-3-yl]oxy-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1-(2-methoxyethyl)-3-methylpiperidin-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C87H92Cl4F6N24O11 — CID 159521856

About 1-[4-[2-[(3R,4R)-1-tert-butyl-4-methoxypyrrolidin-3-yl]oxy-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1-(2-methoxyethyl)-3-methylpiperidin-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[(3R,4R)-1-tert-butyl-4-methoxypyrrolidin-3-yl]oxy-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1-(2-methoxyethyl)-3-methylpiperidin-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 159521856) has the molecular formula C87H92Cl4F6N24O11 and a molecular weight of 1905.65 g/mol. Its IUPAC name is 1-[4-[2-[(3R,4R)-1-tert-butyl-4-methoxypyrrolidin-3-yl]oxy-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1-(2-methoxyethyl)-3-methylpiperidin-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(3R,4R)-1-tert-butyl-4-methoxypyrrolidin-3-yl]oxy-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1-(2-methoxyethyl)-3-methylpiperidin-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 159521856
• Molecular Formula: C87H92Cl4F6N24O11
• Molecular Weight: 1905.65 g/mol
• Exact Mass: 1902.60
• IUPAC Name: 1-[4-[2-[(3R,4R)-1-tert-butyl-4-methoxypyrrolidin-3-yl]oxy-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1-(2-methoxyethyl)-3-methylpiperidin-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC3CCN(CCOC)C[C@H]3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC3CN(C)C[C@H]3C(F)(F)F)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(O[C@@H]3CN(C(C)(C)C)C[C@H]3OC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C30H33Cl2FN8O4.C30H34ClFN8O4.C27H25ClF4N8O3/c1-4-24(42)40-7-9-41(10-8-40)28-18-13-23(31)35-29(45-27-19-15-34-38-21(19)14-20(33)25(27)32)26(18)36-30(37-28)44-22-5-6-39(11-12-43-3)16-17(22)2;1-6-23(41)38-9-11-39(12-10-38)27-17-7-8-33-28(44-26-18-14-34-37-20(18)13-19(32)24(26)31)25(17)35-29(36-27)43-22-16-40(30(2,3)4)15-21(22)42-5;1-3-20(41)39-6-8-40(9-7-39)24-14-4-5-33-25(43-23-15-11-34-37-18(15)10-17(29)21(23)28)22(14)35-26(36-24)42-19-13-38(2)12-16(19)27(30,31)32/h4,13-15,17,22H,1,5-12,16H2,2-3H3,(H,34,38);6-8,13-14,21-22H,1,9-12,15-16H2,2-5H3,(H,34,37);3-5,10-11,16,19H,1,6-9,12-13H2,2H3,(H,34,37)/t17-,22?;21-,22-;16-,19?/m111/s1
• InChIKey: MBXBSHHOPLVZCE-VZVOTRIESA-N
• XLogP: 13.10
• TPSA: 356.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1905.65
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3R,4R)-1-tert-butyl-4-methoxypyrrolidin-3-yl]oxy-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1-(2-methoxyethyl)-3-methylpiperidin-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[(3R,4R)-1-tert-butyl-4-methoxypyrrolidin-3-yl]oxy-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1-(2-methoxyethyl)-3-methylpiperidin-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 159521856) is 1-[4-[2-[(3R,4R)-1-tert-butyl-4-methoxypyrrolidin-3-yl]oxy-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1-(2-methoxyethyl)-3-methylpiperidin-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[(3R,4R)-1-tert-butyl-4-methoxypyrrolidin-3-yl]oxy-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1-(2-methoxyethyl)-3-methylpiperidin-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[(3R,4R)-1-tert-butyl-4-methoxypyrrolidin-3-yl]oxy-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1-(2-methoxyethyl)-3-methylpiperidin-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC3CCN(CCOC)C[C@H]3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC3CN(C)C[C@H]3C(F)(F)F)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(O[C@@H]3CN(C(C)(C)C)C[C@H]3OC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.

What is the InChIKey of 1-[4-[2-[(3R,4R)-1-tert-butyl-4-methoxypyrrolidin-3-yl]oxy-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1-(2-methoxyethyl)-3-methylpiperidin-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is MBXBSHHOPLVZCE-VZVOTRIESA-N. The full InChI is InChI=1S/C30H33Cl2FN8O4.C30H34ClFN8O4.C27H25ClF4N8O3/c1-4-24(42)40-7-9-41(10-8-40)28-18-13-23(31)35-29(45-27-19-15-34-38-21(19)14-20(33)25(27)32)26(18)36-30(37-28)44-22-5-6-39(11-12-43-3)16-17(22)2;1-6-23(41)38-9-11-39(12-10-38)27-17-7-8-33-28(44-26-18-14-34-37-20(18)13-19(32)24(26)31)25(17)35-29(36-27)43-22-16-40(30(2,3)4)15-21(22)42-5;1-3-20(41)39-6-8-40(9-7-39)24-14-4-5-33-25(43-23-15-11-34-37-18(15)10-17(29)21(23)28)22(14)35-26(36-24)42-19-13-38(2)12-16(19)27(30,31)32/h4,13-15,17,22H,1,5-12,16H2,2-3H3,(H,34,38);6-8,13-14,21-22H,1,9-12,15-16H2,2-5H3,(H,34,37);3-5,10-11,16,19H,1,6-9,12-13H2,2H3,(H,34,37)/t17-,22?;21-,22-;16-,19?/m111/s1.

What are the key properties of 1-[4-[2-[(3R,4R)-1-tert-butyl-4-methoxypyrrolidin-3-yl]oxy-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1-(2-methoxyethyl)-3-methylpiperidin-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[2-[(3R,4R)-1-tert-butyl-4-methoxypyrrolidin-3-yl]oxy-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1-(2-methoxyethyl)-3-methylpiperidin-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1905.65 g/mol, XLogP of 13.10, 22 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(3R,4R)-1-tert-butyl-4-methoxypyrrolidin-3-yl]oxy-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1-(2-methoxyethyl)-3-methylpiperidin-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-[(4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159521856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).