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

C33H33FN8O3 — CID 172526370

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

1-[4-[[4-[4-[1-(5,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 172526370) has the molecular formula C33H33FN8O3 and a molecular weight of 608.68 g/mol. Its IUPAC name is 1-[4-[[4-[4-[1-(5,6-dimethyl-3-pyridinyl)pyrazol-3-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-[1-(5,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 172526370
• Molecular Formula: C33H33FN8O3
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.27
• IUPAC Name: 1-[4-[[4-[4-[1-(5,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccn(-c6cnc(C)c(C)c6)n5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C33H33FN8O3/c1-5-32(43)41-11-8-22(9-12-41)38-29-16-25-28(17-30(29)44-4)36-19-37-33(25)39-27-7-6-24(15-26(27)34)45-31-10-13-42(40-31)23-14-20(2)21(3)35-18-23/h5-7,10,13-19,22,38H,1,8-9,11-12H2,2-4H3,(H,36,37,39)
• InChIKey: WTHOKIVQIFCJGY-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 119.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	6.10
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 1-[4-[[4-[4-[1-(5,6-dimethyl-3-pyridinyl)pyrazol-3-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-[1-(5,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 172526370) is 1-[4-[[4-[4-[1-(5,6-dimethyl-3-pyridinyl)pyrazol-3-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-[1-(5,6-dimethyl-3-pyridinyl)pyrazol-3-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-[1-(5,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccn(-c6cnc(C)c(C)c6)n5)cc4F)ncnc3cc2OC)CC1.

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

The InChIKey is WTHOKIVQIFCJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O3/c1-5-32(43)41-11-8-22(9-12-41)38-29-16-25-28(17-30(29)44-4)36-19-37-33(25)39-27-7-6-24(15-26(27)34)45-31-10-13-42(40-31)23-14-20(2)21(3)35-18-23/h5-7,10,13-19,22,38H,1,8-9,11-12H2,2-4H3,(H,36,37,39).

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

1-[4-[[4-[4-[1-(5,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 608.68 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[4-[1-(5,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172526370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).