1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-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

C₆₁H₆₁Cl₂F₂N₁₅O₇ — CID 158506181

About 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-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,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-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 158506181) has the molecular formula C₆₁H₆₁Cl₂F₂N₁₅O₇ and a molecular weight of 1225.16 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-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,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-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: 158506181
• Molecular Formula: C₆₁H₆₁Cl₂F₂N₁₅O₇
• Molecular Weight: 1225.16 g/mol
• Exact Mass: 1223.42
• IUPAC Name: 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-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(O[C@@H]3CN(C)C[C@H]3OC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)cccc23)CC1.C=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C(C)C)C4)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
• InChI: InChI=1S/C33H32ClFN8O3.C28H29ClFN7O4/c1-4-27(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)45-26-7-5-6-20-18-43(19(2)3)11-9-21(20)26;1-4-23(38)36-8-10-37(11-9-36)27-16-6-5-7-20(40-26-17-13-31-34-19(17)12-18(30)24(26)29)25(16)32-28(33-27)41-22-15-35(2)14-21(22)39-3/h4-8,10,16-17,19H,1,9,11-15,18H2,2-3H3,(H,37,40);4-7,12-13,21-22H,1,8-11,14-15H2,2-3H3,(H,31,34)/t;21-,22-/m.1/s1
• InChIKey: HKMKMGYRJVEGKS-QBWBWITISA-N
• XLogP: 9.51
• TPSA: 221.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.16
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-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,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-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 158506181) is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-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,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-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,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-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(O[C@@H]3CN(C)C[C@H]3OC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)cccc23)CC1.C=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C(C)C)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-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-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 HKMKMGYRJVEGKS-QBWBWITISA-N. The full InChI is InChI=1S/C33H32ClFN8O3.C28H29ClFN7O4/c1-4-27(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)45-26-7-5-6-20-18-43(19(2)3)11-9-21(20)26;1-4-23(38)36-8-10-37(11-9-36)27-16-6-5-7-20(40-26-17-13-31-34-19(17)12-18(30)24(26)29)25(16)32-28(33-27)41-22-15-35(2)14-21(22)39-3/h4-8,10,16-17,19H,1,9,11-15,18H2,2-3H3,(H,37,40);4-7,12-13,21-22H,1,8-11,14-15H2,2-3H3,(H,31,34)/t;21-,22-/m.1/s1.

What are the key properties of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-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,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-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 1225.16 g/mol, XLogP of 9.51, 14 rotatable bonds, 2 hydrogen bond donors, and 18 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,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[8-[(5-chloro-6-fluoro-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 158506181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158506181 — identifiers, structure, computed properties (public domain)

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