2-[3-[4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid

C35H42N10O6 — CID 168896653

IUPAC2-[3-[4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
SMILESCOCOc1ccccc1-c1cc2c(nn1)c(N)nn2C1CCN(c2ncc(OC3CCN(c4cc(C(C(=O)O)C(C)C)on4)CC3)cn2)CC1
InChIInChI=1S/C35H42N10O6/c1-21(2)31(34(46)47)29-17-30(42-51-29)43-14-10-23(11-15-43)50-24-18-37-35(38-19-24)44-12-8-22(9-13-44)45-27-16-26(39-40-32(27)33(36)41-45)25-6-4-5-7-28(25)49-20-48-3/h4-7,16-19,21-23,31H,8-15,20H2,1-3H3,(H2,36,41)(H,46,47)
InChIKeyYWGUQXODEVZGJQ-UHFFFAOYSA-N
MW698.79 g/mol
LogP4.55
Rot. Bonds12

About 2-[3-[4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid

2-[3-[4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid (PubChem CID 168896653) has the molecular formula C35H42N10O6 and a molecular weight of 698.79 g/mol. Its IUPAC name is 2-[3-[4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-[4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
PubChem CID168896653
Molecular FormulaC35H42N10O6
Molecular Weight698.79 g/mol
Exact Mass698.33
IUPAC Name2-[3-[4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
SMILESCOCOc1ccccc1-c1cc2c(nn1)c(N)nn2C1CCN(c2ncc(OC3CCN(c4cc(C(C(=O)O)C(C)C)on4)CC3)cn2)CC1
InChIInChI=1S/C35H42N10O6/c1-21(2)31(34(46)47)29-17-30(42-51-29)43-14-10-23(11-15-43)50-24-18-37-35(38-19-24)44-12-8-22(9-13-44)45-27-16-26(39-40-32(27)33(36)41-45)25-6-4-5-7-28(25)49-20-48-3/h4-7,16-19,21-23,31H,8-15,20H2,1-3H3,(H2,36,41)(H,46,47)
InChIKeyYWGUQXODEVZGJQ-UHFFFAOYSA-N
XLogP4.55
TPSA192.90 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.79
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[3-[4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[3-[4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid (CID 168896653) is 2-[3-[4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-[4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-[4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid is COCOc1ccccc1-c1cc2c(nn1)c(N)nn2C1CCN(c2ncc(OC3CCN(c4cc(C(C(=O)O)C(C)C)on4)CC3)cn2)CC1.
What is the InChIKey of 2-[3-[4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
The InChIKey is YWGUQXODEVZGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N10O6/c1-21(2)31(34(46)47)29-17-30(42-51-29)43-14-10-23(11-15-43)50-24-18-37-35(38-19-24)44-12-8-22(9-13-44)45-27-16-26(39-40-32(27)33(36)41-45)25-6-4-5-7-28(25)49-20-48-3/h4-7,16-19,21-23,31H,8-15,20H2,1-3H3,(H2,36,41)(H,46,47).
What are the key properties of 2-[3-[4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?
2-[3-[4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid has a molecular weight of 698.79 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-[4-[3-amino-6-[2-(methoxymethoxy)phenyl]pyrazolo[4,3-c]pyridazin-1-yl]piperidin-1-yl]pyrimidin-5-yl]oxypiperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 168896653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).