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

C95H100ClFN24O9 — CID 157321347

About 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1,3-dimethylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-[(5-methyl-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-[(2-propan-2-yl-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-[(3R)-1,3-dimethylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-[(5-methyl-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-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 157321347) has the molecular formula C95H100ClFN24O9 and a molecular weight of 1776.45 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1,3-dimethylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-[(5-methyl-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-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-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-[(3R)-1,3-dimethylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-[(5-methyl-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-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 157321347
• Molecular Formula: C95H100ClFN24O9
• Molecular Weight: 1776.45 g/mol
• Exact Mass: 1774.78
• IUPAC Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1,3-dimethylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-[(5-methyl-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-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC3CCN(C)C[C@H]3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C(C)C)C4)nc3c(Oc4c(C)ccc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(CC)C4)nc3c(Oc4c(C)ccc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C34H36N8O3.C33H34N8O3.C28H30ClFN8O3/c1-5-29(43)40-15-17-41(18-16-40)32-25-11-13-35-33(45-31-22(4)9-10-27-26(31)19-36-39-27)30(25)37-34(38-32)44-28-8-6-7-23-20-42(21(2)3)14-12-24(23)28;1-4-28(42)40-15-17-41(18-16-40)31-24-11-13-34-32(44-30-21(3)9-10-26-25(30)19-35-38-26)29(24)36-33(37-31)43-27-8-6-7-22-20-39(5-2)14-12-23(22)27;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)40-21-6-8-36(3)15-16(21)2/h5-11,13,19,21H,1,12,14-18,20H2,2-4H3,(H,36,39);4,6-11,13,19H,1,5,12,14-18,20H2,2-3H3,(H,35,38);4-5,7,13-14,16,21H,1,6,8-12,15H2,2-3H3,(H,32,35)/t;;16-,21?/m..1/s1
• InChIKey: BEEWHFDSXASWPV-XLOZRZTKSA-N
• XLogP: 14.44
• TPSA: 337.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.45
LogP ≤ 5	14.44
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-[(3R)-1,3-dimethylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-[(5-methyl-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-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-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-[(3R)-1,3-dimethylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-[(5-methyl-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-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 157321347) is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1,3-dimethylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-[(5-methyl-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-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-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-[(3R)-1,3-dimethylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-[(5-methyl-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-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-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-[(3R)-1,3-dimethylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-[(5-methyl-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-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC3CCN(C)C[C@H]3C)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C(C)C)C4)nc3c(Oc4c(C)ccc5[nH]ncc45)nccc23)CC1.C=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(CC)C4)nc3c(Oc4c(C)ccc5[nH]ncc45)nccc23)CC1.

What is the InChIKey of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R)-1,3-dimethylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-[(5-methyl-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-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is BEEWHFDSXASWPV-XLOZRZTKSA-N. The full InChI is InChI=1S/C34H36N8O3.C33H34N8O3.C28H30ClFN8O3/c1-5-29(43)40-15-17-41(18-16-40)32-25-11-13-35-33(45-31-22(4)9-10-27-26(31)19-36-39-27)30(25)37-34(38-32)44-28-8-6-7-23-20-42(21(2)3)14-12-24(23)28;1-4-28(42)40-15-17-41(18-16-40)31-24-11-13-34-32(44-30-21(3)9-10-26-25(30)19-35-38-26)29(24)36-33(37-31)43-27-8-6-7-22-20-39(5-2)14-12-23(22)27;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)40-21-6-8-36(3)15-16(21)2/h5-11,13,19,21H,1,12,14-18,20H2,2-4H3,(H,36,39);4,6-11,13,19H,1,5,12,14-18,20H2,2-3H3,(H,35,38);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-[(3R)-1,3-dimethylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-[(5-methyl-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-[(2-propan-2-yl-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-[(3R)-1,3-dimethylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-[(5-methyl-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-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 1776.45 g/mol, XLogP of 14.44, 20 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-[(3R)-1,3-dimethylpiperidin-4-yl]oxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-8-[(5-methyl-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-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157321347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).