4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbonitrile;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine

C42H41Cl2F2N9O6S — CID 87363345

About 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbonitrile;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine

4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbonitrile;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 87363345) has the molecular formula C42H41Cl2F2N9O6S and a molecular weight of 908.82 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbonitrile;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

• Compound Name: 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbonitrile;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine
• PubChem CID: 87363345
• Molecular Formula: C42H41Cl2F2N9O6S
• Molecular Weight: 908.82 g/mol
• Exact Mass: 907.22
• IUPAC Name: 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbonitrile;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C#N)CC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C21H19ClFN5O2.C21H22ClFN4O4S/c1-29-19-10-18-15(9-20(19)30-14-4-6-28(11-24)7-5-14)21(26-12-25-18)27-13-2-3-17(23)16(22)8-13;1-30-19-11-18-15(10-20(19)31-14-5-7-27(8-6-14)32(2,28)29)21(25-12-24-18)26-13-3-4-17(23)16(22)9-13/h2-3,8-10,12,14H,4-7H2,1H3,(H,25,26,27);3-4,9-12,14H,5-8H2,1-2H3,(H,24,25,26)
• InChIKey: SBJKXQJNWAFDCM-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 176.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.82
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbonitrile;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine?

The IUPAC name of 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbonitrile;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine (CID 87363345) is 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbonitrile;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine.

What is the SMILES notation for 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbonitrile;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine?

The canonical SMILES for 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbonitrile;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C#N)CC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbonitrile;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine?

The InChIKey is SBJKXQJNWAFDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2.C21H22ClFN4O4S/c1-29-19-10-18-15(9-20(19)30-14-4-6-28(11-24)7-5-14)21(26-12-25-18)27-13-2-3-17(23)16(22)8-13;1-30-19-11-18-15(10-20(19)31-14-5-7-27(8-6-14)32(2,28)29)21(25-12-24-18)26-13-3-4-17(23)16(22)9-13/h2-3,8-10,12,14H,4-7H2,1H3,(H,25,26,27);3-4,9-12,14H,5-8H2,1-2H3,(H,24,25,26).

What are the key properties of 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbonitrile;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine?

4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbonitrile;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 908.82 g/mol, XLogP of 8.48, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carbonitrile;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 87363345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).