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

C30H31N7O4 — CID 170334080

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

methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (PubChem CID 170334080) has the molecular formula C30H31N7O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
• PubChem CID: 170334080
• Molecular Formula: C30H31N7O4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.24
• IUPAC Name: methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate
• SMILES: COC(=O)C(c1cc(-c2cnc(N3CCC(c4cc5nnc(-c6ccccc6O)cc5[nH]4)CC3)nc2)no1)C(C)C
• InChI: InChI=1S/C30H31N7O4/c1-17(2)28(29(39)40-3)27-14-22(36-41-27)19-15-31-30(32-16-19)37-10-8-18(9-11-37)21-12-25-24(33-21)13-23(34-35-25)20-6-4-5-7-26(20)38/h4-7,12-18,28,33,38H,8-11H2,1-3H3
• InChIKey: BEQIRUAZQDLYMD-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 143.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate (CID 170334080) is methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate.

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

The canonical SMILES for methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is COC(=O)C(c1cc(-c2cnc(N3CCC(c4cc5nnc(-c6ccccc6O)cc5[nH]4)CC3)nc2)no1)C(C)C.

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

The InChIKey is BEQIRUAZQDLYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O4/c1-17(2)28(29(39)40-3)27-14-22(36-41-27)19-15-31-30(32-16-19)37-10-8-18(9-11-37)21-12-25-24(33-21)13-23(34-35-25)20-6-4-5-7-26(20)38/h4-7,12-18,28,33,38H,8-11H2,1-3H3.

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

methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate has a molecular weight of 553.62 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[2-[4-[3-(2-hydroxyphenyl)-5H-pyrrolo[3,2-c]pyridazin-6-yl]piperidin-1-yl]pyrimidin-5-yl]-1,2-oxazol-5-yl]-3-methylbutanoate is sourced from PubChem (CID 170334080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).