(Z)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[4-[3-(hydroxymethyl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-2-yl]prop-2-en-1-one

C45H41Cl2FN8O7 — CID 155243007

About (Z)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[4-[3-(hydroxymethyl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-2-yl]prop-2-en-1-one

(Z)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[4-[3-(hydroxymethyl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-2-yl]prop-2-en-1-one (PubChem CID 155243007) has the molecular formula C45H41Cl2FN8O7 and a molecular weight of 895.78 g/mol. Its IUPAC name is (Z)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[4-[3-(hydroxymethyl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[4-[3-(hydroxymethyl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-2-yl]prop-2-en-1-one
• PubChem CID: 155243007
• Molecular Formula: C45H41Cl2FN8O7
• Molecular Weight: 895.78 g/mol
• Exact Mass: 894.25
• IUPAC Name: (Z)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[4-[3-(hydroxymethyl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(CO)c4)nc(/C=C\C(=O)N4CCC(Oc5cc6c(Nc7ccc(Cl)c(Cl)c7F)ncnc6cc5OC)C4)nc3cc2OC)C1
• InChI: InChI=1S/C45H41Cl2FN8O7/c1-4-40(58)55-14-12-27(21-55)62-38-18-30-34(20-36(38)61-3)52-39(54-45(30)51-26-7-5-6-25(16-26)23-57)10-11-41(59)56-15-13-28(22-56)63-37-17-29-33(19-35(37)60-2)49-24-50-44(29)53-32-9-8-31(46)42(47)43(32)48/h4-11,16-20,24,27-28,57H,1,12-15,21-23H2,2-3H3,(H,49,50,53)(H,51,52,54)/b11-10-
• InChIKey: DHKWMCUQJCXFJH-KHPPLWFESA-N
• XLogP: 7.87
• TPSA: 173.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.78
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 (Z)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[4-[3-(hydroxymethyl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-2-yl]prop-2-en-1-one?

The IUPAC name of (Z)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[4-[3-(hydroxymethyl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-2-yl]prop-2-en-1-one (CID 155243007) is (Z)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[4-[3-(hydroxymethyl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-2-yl]prop-2-en-1-one.

What is the SMILES notation for (Z)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[4-[3-(hydroxymethyl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-2-yl]prop-2-en-1-one?

The canonical SMILES for (Z)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[4-[3-(hydroxymethyl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(CO)c4)nc(/C=C\C(=O)N4CCC(Oc5cc6c(Nc7ccc(Cl)c(Cl)c7F)ncnc6cc5OC)C4)nc3cc2OC)C1.

What is the InChIKey of (Z)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[4-[3-(hydroxymethyl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-2-yl]prop-2-en-1-one?

The InChIKey is DHKWMCUQJCXFJH-KHPPLWFESA-N. The full InChI is InChI=1S/C45H41Cl2FN8O7/c1-4-40(58)55-14-12-27(21-55)62-38-18-30-34(20-36(38)61-3)52-39(54-45(30)51-26-7-5-6-25(16-26)23-57)10-11-41(59)56-15-13-28(22-56)63-37-17-29-33(19-35(37)60-2)49-24-50-44(29)53-32-9-8-31(46)42(47)43(32)48/h4-11,16-20,24,27-28,57H,1,12-15,21-23H2,2-3H3,(H,49,50,53)(H,51,52,54)/b11-10-.

What are the key properties of (Z)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[4-[3-(hydroxymethyl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-2-yl]prop-2-en-1-one?

(Z)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[4-[3-(hydroxymethyl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-2-yl]prop-2-en-1-one has a molecular weight of 895.78 g/mol, XLogP of 7.87, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypyrrolidin-1-yl]-3-[4-[3-(hydroxymethyl)anilino]-7-methoxy-6-(1-prop-2-enoylpyrrolidin-3-yl)oxyquinazolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 155243007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).