1-[4-[[4-[4-[[4-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C33H31FN8O3S — CID 164870059

About 1-[4-[[4-[4-[[4-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-[4-[[4-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164870059) has the molecular formula C33H31FN8O3S and a molecular weight of 638.73 g/mol. Its IUPAC name is 1-[4-[[4-[4-[[4-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[4-[[4-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 164870059
• Molecular Formula: C33H31FN8O3S
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.22
• IUPAC Name: 1-[4-[[4-[4-[[4-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5nc(-c6cnc(C7CC7)nc6)cs5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C33H31FN8O3S/c1-3-30(43)42-10-8-21(9-11-42)39-27-13-23-26(14-29(27)44-2)37-18-38-32(23)40-25-7-6-22(12-24(25)34)45-33-41-28(17-46-33)20-15-35-31(36-16-20)19-4-5-19/h3,6-7,12-19,21,39H,1,4-5,8-11H2,2H3,(H,37,38,40)
• InChIKey: QWWXZKRJUOZBMQ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 127.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-[[4-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-[4-[[4-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 164870059) is 1-[4-[[4-[4-[[4-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[4-[4-[[4-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[4-[4-[[4-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5nc(-c6cnc(C7CC7)nc6)cs5)cc4F)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[[4-[4-[[4-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is QWWXZKRJUOZBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN8O3S/c1-3-30(43)42-10-8-21(9-11-42)39-27-13-23-26(14-29(27)44-2)37-18-38-32(23)40-25-7-6-22(12-24(25)34)45-33-41-28(17-46-33)20-15-35-31(36-16-20)19-4-5-19/h3,6-7,12-19,21,39H,1,4-5,8-11H2,2H3,(H,37,38,40).

What are the key properties of 1-[4-[[4-[4-[[4-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[4-[4-[[4-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 638.73 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[4-[[4-(2-cyclopropylpyrimidin-5-yl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164870059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).