(Z)-N-[4-[4-(1,3-benzothiazol-5-yloxy)-2-methoxy-5-methylanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enamide

C32H31FN6O4S — CID 170168489

About (Z)-N-[4-[4-(1,3-benzothiazol-5-yloxy)-2-methoxy-5-methylanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enamide

(Z)-N-[4-[4-(1,3-benzothiazol-5-yloxy)-2-methoxy-5-methylanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enamide (PubChem CID 170168489) has the molecular formula C32H31FN6O4S and a molecular weight of 614.70 g/mol. Its IUPAC name is (Z)-N-[4-[4-(1,3-benzothiazol-5-yloxy)-2-methoxy-5-methylanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[4-[4-(1,3-benzothiazol-5-yloxy)-2-methoxy-5-methylanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
• PubChem CID: 170168489
• Molecular Formula: C32H31FN6O4S
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.21
• IUPAC Name: (Z)-N-[4-[4-(1,3-benzothiazol-5-yloxy)-2-methoxy-5-methylanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
• SMILES: COc1cc2ncnc(Nc3cc(C)c(Oc4ccc5scnc5c4)cc3OC)c2cc1NC(=O)/C(F)=C/C1CCCN1C
• InChI: InChI=1S/C32H31FN6O4S/c1-18-10-24(29(42-4)15-27(18)43-20-7-8-30-26(12-20)36-17-44-30)37-31-21-13-25(28(41-3)14-23(21)34-16-35-31)38-32(40)22(33)11-19-6-5-9-39(19)2/h7-8,10-17,19H,5-6,9H2,1-4H3,(H,38,40)(H,34,35,37)/b22-11-
• InChIKey: INTBFIBPJOMASF-JJFYIABZSA-N
• XLogP: 6.99
• TPSA: 110.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[4-(1,3-benzothiazol-5-yloxy)-2-methoxy-5-methylanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The IUPAC name of (Z)-N-[4-[4-(1,3-benzothiazol-5-yloxy)-2-methoxy-5-methylanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enamide (CID 170168489) is (Z)-N-[4-[4-(1,3-benzothiazol-5-yloxy)-2-methoxy-5-methylanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-N-[4-[4-(1,3-benzothiazol-5-yloxy)-2-methoxy-5-methylanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-N-[4-[4-(1,3-benzothiazol-5-yloxy)-2-methoxy-5-methylanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enamide is COc1cc2ncnc(Nc3cc(C)c(Oc4ccc5scnc5c4)cc3OC)c2cc1NC(=O)/C(F)=C/C1CCCN1C.

What is the InChIKey of (Z)-N-[4-[4-(1,3-benzothiazol-5-yloxy)-2-methoxy-5-methylanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

The InChIKey is INTBFIBPJOMASF-JJFYIABZSA-N. The full InChI is InChI=1S/C32H31FN6O4S/c1-18-10-24(29(42-4)15-27(18)43-20-7-8-30-26(12-20)36-17-44-30)37-31-21-13-25(28(41-3)14-23(21)34-16-35-31)38-32(40)22(33)11-19-6-5-9-39(19)2/h7-8,10-17,19H,5-6,9H2,1-4H3,(H,38,40)(H,34,35,37)/b22-11-.

What are the key properties of (Z)-N-[4-[4-(1,3-benzothiazol-5-yloxy)-2-methoxy-5-methylanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enamide?

(Z)-N-[4-[4-(1,3-benzothiazol-5-yloxy)-2-methoxy-5-methylanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enamide has a molecular weight of 614.70 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[4-[4-(1,3-benzothiazol-5-yloxy)-2-methoxy-5-methylanilino]-7-methoxyquinazolin-6-yl]-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enamide is sourced from PubChem (CID 170168489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).