1-[4-[[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C32H29F2N7O3S — CID 164869985

About 1-[4-[[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164869985) has the molecular formula C32H29F2N7O3S and a molecular weight of 629.69 g/mol. Its IUPAC name is 1-[4-[[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 164869985
• Molecular Formula: C32H29F2N7O3S
• Molecular Weight: 629.69 g/mol
• Exact Mass: 629.20
• IUPAC Name: 1-[4-[[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5nc(-c6cnc(C)c(F)c6)cs5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C32H29F2N7O3S/c1-4-30(42)41-9-7-20(8-10-41)38-27-13-22-26(14-29(27)43-3)36-17-37-31(22)39-25-6-5-21(12-24(25)34)44-32-40-28(16-45-32)19-11-23(33)18(2)35-15-19/h4-6,11-17,20,38H,1,7-10H2,2-3H3,(H,36,37,39)
• InChIKey: KHMBJNSUWZMQJB-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 114.39 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	629.69
LogP ≤ 5	6.87
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-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 164869985) is 1-[4-[[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[4-[[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5nc(-c6cnc(C)c(F)c6)cs5)cc4F)ncnc3cc2OC)CC1.

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

The InChIKey is KHMBJNSUWZMQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N7O3S/c1-4-30(42)41-9-7-20(8-10-41)38-27-13-22-26(14-29(27)43-3)36-17-37-31(22)39-25-6-5-21(12-24(25)34)44-32-40-28(16-45-32)19-11-23(33)18(2)35-15-19/h4-6,11-17,20,38H,1,7-10H2,2-3H3,(H,36,37,39).

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

1-[4-[[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 629.69 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-fluoro-4-[[4-(5-fluoro-6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]anilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164869985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).