methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoate

C31H32N6O5S — CID 170350095

About methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoate

methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 170350095) has the molecular formula C31H32N6O5S and a molecular weight of 600.70 g/mol. Its IUPAC name is methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoate
• PubChem CID: 170350095
• Molecular Formula: C31H32N6O5S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.22
• IUPAC Name: methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoate
• SMILES: COC(=O)C(c1cc(Oc2cnc(N3CCC(c4sc5nnc(-c6ccccc6O)cc5c4C)CC3)nc2)no1)C(C)C
• InChI: InChI=1S/C31H32N6O5S/c1-17(2)27(30(39)40-4)25-14-26(36-42-25)41-20-15-32-31(33-16-20)37-11-9-19(10-12-37)28-18(3)22-13-23(34-35-29(22)43-28)21-7-5-6-8-24(21)38/h5-8,13-17,19,27,38H,9-12H2,1-4H3
• InChIKey: CMODSMMAMCZRBD-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 136.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoate?

The IUPAC name of methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoate (CID 170350095) is methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoate.

What is the SMILES notation for methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoate?

The canonical SMILES for methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoate is COC(=O)C(c1cc(Oc2cnc(N3CCC(c4sc5nnc(-c6ccccc6O)cc5c4C)CC3)nc2)no1)C(C)C.

What is the InChIKey of methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoate?

The InChIKey is CMODSMMAMCZRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O5S/c1-17(2)27(30(39)40-4)25-14-26(36-42-25)41-20-15-32-31(33-16-20)37-11-9-19(10-12-37)28-18(3)22-13-23(34-35-29(22)43-28)21-7-5-6-8-24(21)38/h5-8,13-17,19,27,38H,9-12H2,1-4H3.

What are the key properties of methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoate?

methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 600.70 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]oxy-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 170350095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).