1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-(3,4-dichloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]anilino)propan-1-one

C46H42Cl4F2N8O6 — CID 89445607

About 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-(3,4-dichloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]anilino)propan-1-one

1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-(3,4-dichloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]anilino)propan-1-one (PubChem CID 89445607) has the molecular formula C46H42Cl4F2N8O6 and a molecular weight of 982.70 g/mol. Its IUPAC name is 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-(3,4-dichloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]anilino)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-(3,4-dichloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]anilino)propan-1-one
• PubChem CID: 89445607
• Molecular Formula: C46H42Cl4F2N8O6
• Molecular Weight: 982.70 g/mol
• Exact Mass: 980.19
• IUPAC Name: 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-(3,4-dichloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]anilino)propan-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(N(CCC(=O)N4CCC(Oc5cc6c(Nc7ccc(Cl)c(Cl)c7F)ncnc6cc5OC)CC4)c4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C46H42Cl4F2N8O6/c1-4-39(61)58-14-9-25(10-15-58)66-38-20-28-33(22-36(38)64-3)54-24-56-46(28)60(34-8-6-30(48)42(50)44(34)52)18-13-40(62)59-16-11-26(12-17-59)65-37-19-27-32(21-35(37)63-2)53-23-55-45(27)57-31-7-5-29(47)41(49)43(31)51/h4-8,19-26H,1,9-18H2,2-3H3,(H,53,55,57)
• InChIKey: YVWWOAMAVBKOPL-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 144.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.70
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-(3,4-dichloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]anilino)propan-1-one?

The IUPAC name of 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-(3,4-dichloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]anilino)propan-1-one (CID 89445607) is 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-(3,4-dichloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]anilino)propan-1-one.

What is the SMILES notation for 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-(3,4-dichloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]anilino)propan-1-one?

The canonical SMILES for 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-(3,4-dichloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]anilino)propan-1-one is C=CC(=O)N1CCC(Oc2cc3c(N(CCC(=O)N4CCC(Oc5cc6c(Nc7ccc(Cl)c(Cl)c7F)ncnc6cc5OC)CC4)c4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-(3,4-dichloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]anilino)propan-1-one?

The InChIKey is YVWWOAMAVBKOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42Cl4F2N8O6/c1-4-39(61)58-14-9-25(10-15-58)66-38-20-28-33(22-36(38)64-3)54-24-56-46(28)60(34-8-6-30(48)42(50)44(34)52)18-13-40(62)59-16-11-26(12-17-59)65-37-19-27-32(21-35(37)63-2)53-23-55-45(27)57-31-7-5-29(47)41(49)43(31)51/h4-8,19-26H,1,9-18H2,2-3H3,(H,53,55,57).

What are the key properties of 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-(3,4-dichloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]anilino)propan-1-one?

1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-(3,4-dichloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]anilino)propan-1-one has a molecular weight of 982.70 g/mol, XLogP of 10.38, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-(3,4-dichloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]anilino)propan-1-one is sourced from PubChem (CID 89445607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).