tert-butyl 4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate

C31H30ClFN6O4S — CID 166544305

About tert-butyl 4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate (PubChem CID 166544305) has the molecular formula C31H30ClFN6O4S and a molecular weight of 637.14 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate
• PubChem CID: 166544305
• Molecular Formula: C31H30ClFN6O4S
• Molecular Weight: 637.14 g/mol
• Exact Mass: 636.17
• IUPAC Name: tert-butyl 4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate
• SMILES: Cc1nc2cc(Oc3ccc(Nc4ncnc5ccc(OC6CCN(C(=O)OC(C)(C)C)CC6)nc45)c(F)c3Cl)ccc2s1
• InChI: InChI=1S/C31H30ClFN6O4S/c1-17-36-22-15-19(5-9-24(22)44-17)41-23-8-6-20(27(33)26(23)32)37-29-28-21(34-16-35-29)7-10-25(38-28)42-18-11-13-39(14-12-18)30(40)43-31(2,3)4/h5-10,15-16,18H,11-14H2,1-4H3,(H,34,35,37)
• InChIKey: QKXVQRORHSCAKJ-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 111.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.14
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate (CID 166544305) is tert-butyl 4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate is Cc1nc2cc(Oc3ccc(Nc4ncnc5ccc(OC6CCN(C(=O)OC(C)(C)C)CC6)nc45)c(F)c3Cl)ccc2s1.

What is the InChIKey of tert-butyl 4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate?

The InChIKey is QKXVQRORHSCAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6O4S/c1-17-36-22-15-19(5-9-24(22)44-17)41-23-8-6-20(27(33)26(23)32)37-29-28-21(34-16-35-29)7-10-25(38-28)42-18-11-13-39(14-12-18)30(40)43-31(2,3)4/h5-10,15-16,18H,11-14H2,1-4H3,(H,34,35,37).

What are the key properties of tert-butyl 4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate?

tert-butyl 4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate has a molecular weight of 637.14 g/mol, XLogP of 8.05, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-chloro-2-fluoro-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 166544305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).