1-[4-[4-[2-fluoro-3-methyl-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

C30H27FN6O3S — CID 166543777

About 1-[4-[4-[2-fluoro-3-methyl-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-[2-fluoro-3-methyl-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 166543777) has the molecular formula C30H27FN6O3S and a molecular weight of 570.65 g/mol. Its IUPAC name is 1-[4-[4-[2-fluoro-3-methyl-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-[2-fluoro-3-methyl-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: 166543777
• Molecular Formula: C30H27FN6O3S
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.18
• IUPAC Name: 1-[4-[4-[2-fluoro-3-methyl-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(C)c4F)c3n2)CC1
• InChI: InChI=1S/C30H27FN6O3S/c1-4-27(38)37-13-11-19(12-14-37)40-26-10-7-22-29(36-26)30(33-16-32-22)35-21-6-8-24(17(2)28(21)31)39-20-5-9-25-23(15-20)34-18(3)41-25/h4-10,15-16,19H,1,11-14H2,2-3H3,(H,32,33,35)
• InChIKey: ZJIIZMGWCAZCCF-UHFFFAOYSA-N
• XLogP: 6.48
• 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	570.65
LogP ≤ 5	6.48
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-[2-fluoro-3-methyl-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-[2-fluoro-3-methyl-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 166543777) is 1-[4-[4-[2-fluoro-3-methyl-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-[2-fluoro-3-methyl-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-[2-fluoro-3-methyl-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(C)c4F)c3n2)CC1.

What is the InChIKey of 1-[4-[4-[2-fluoro-3-methyl-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 ZJIIZMGWCAZCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O3S/c1-4-27(38)37-13-11-19(12-14-37)40-26-10-7-22-29(36-26)30(33-16-32-22)35-21-6-8-24(17(2)28(21)31)39-20-5-9-25-23(15-20)34-18(3)41-25/h4-10,15-16,19H,1,11-14H2,2-3H3,(H,32,33,35).

What are the key properties of 1-[4-[4-[2-fluoro-3-methyl-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-[2-fluoro-3-methyl-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 570.65 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-fluoro-3-methyl-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 166543777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).