1-[4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C29H24ClFN6O3S — CID 166543702

About 1-[4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 166543702) has the molecular formula C29H24ClFN6O3S and a molecular weight of 591.07 g/mol. Its IUPAC name is 1-[4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 166543702
• Molecular Formula: C29H24ClFN6O3S
• Molecular Weight: 591.07 g/mol
• Exact Mass: 590.13
• IUPAC Name: 1-[4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2ccc3ncnc(Nc4ccc(Oc5ccc6sc(C)nc6c5)c(Cl)c4F)c3n2)CC1
• InChI: InChI=1S/C29H24ClFN6O3S/c1-3-25(38)37-12-10-17(11-13-37)40-24-9-6-20-28(36-24)29(33-15-32-20)35-19-5-7-22(26(30)27(19)31)39-18-4-8-23-21(14-18)34-16(2)41-23/h3-9,14-15,17H,1,10-13H2,2H3,(H,32,33,35)
• InChIKey: FYCDFTUXRXXUFF-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 102.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.07
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 166543702) is 1-[4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2ccc3ncnc(Nc4ccc(Oc5ccc6sc(C)nc6c5)c(Cl)c4F)c3n2)CC1.

What is the InChIKey of 1-[4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is FYCDFTUXRXXUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN6O3S/c1-3-25(38)37-12-10-17(11-13-37)40-24-9-6-20-28(36-24)29(33-15-32-20)35-19-5-7-22(26(30)27(19)31)39-18-4-8-23-21(14-18)34-16(2)41-23/h3-9,14-15,17H,1,10-13H2,2H3,(H,32,33,35).

What are the key properties of 1-[4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 591.07 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166543702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).