5-[4-[[(2S)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-2,3-dihydro-1-benzofuran-4-ol

C20H20N4O3 — CID 176917712

IUPAC5-[4-[[(2S)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-2,3-dihydro-1-benzofuran-4-ol
SMILESOc1c(-c2nnc(NC[C@@H]3CCCO3)c3cnccc23)ccc2c1CCO2
InChIInChI=1S/C20H20N4O3/c25-19-14-6-9-27-17(14)4-3-15(19)18-13-5-7-21-11-16(13)20(24-23-18)22-10-12-2-1-8-26-12/h3-5,7,11-12,25H,1-2,6,8-10H2,(H,22,24)/t12-/m0/s1
InChIKeyXBBWGPVSQKLFAB-LBPRGKRZSA-N
MW364.41 g/mol
LogP2.92
Rot. Bonds4

About 5-[4-[[(2S)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-2,3-dihydro-1-benzofuran-4-ol

5-[4-[[(2S)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-2,3-dihydro-1-benzofuran-4-ol (PubChem CID 176917712) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 5-[4-[[(2S)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-2,3-dihydro-1-benzofuran-4-ol.

Molecular Properties

Compound Name5-[4-[[(2S)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-2,3-dihydro-1-benzofuran-4-ol
PubChem CID176917712
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name5-[4-[[(2S)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-2,3-dihydro-1-benzofuran-4-ol
SMILESOc1c(-c2nnc(NC[C@@H]3CCCO3)c3cnccc23)ccc2c1CCO2
InChIInChI=1S/C20H20N4O3/c25-19-14-6-9-27-17(14)4-3-15(19)18-13-5-7-21-11-16(13)20(24-23-18)22-10-12-2-1-8-26-12/h3-5,7,11-12,25H,1-2,6,8-10H2,(H,22,24)/t12-/m0/s1
InChIKeyXBBWGPVSQKLFAB-LBPRGKRZSA-N
XLogP2.92
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-[[(2S)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-2,3-dihydro-1-benzofuran-4-ol with MolForge

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

Launch Full Analysis

Related Compounds

US11970463, Example 56
CID 166456085
US11970463, Example 48
CID 167292695
2-[4-[(2-Methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
CID 164754450
N-[[(2R)-oxolan-2-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]pyrido[3,4-d]pyridazin-4-amine
CID 165025080
1-[4-(difluoromethoxy)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine
CID 165090238
cis-(1S,3R)-3-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol
CID 166456075
2-(4-Aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethoxy)phenol;methylcyclobutane
CID 166456081
2-(4-Aminopyrido[3,4-d]pyridazin-1-yl)-5-(trifluoromethoxy)phenol
CID 166456082
2-[4-(Cyclohexylamino)pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
CID 166456100
2-[4-[(2-Hydroxy-2-methylpropyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
CID 166456152
2-[4-[(3-Hydroxy-3-methylcyclobutyl)amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
CID 167292904
2-[4-[[(1S,3S)-3-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethoxy)phenol
CID 168101554

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(2S)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-2,3-dihydro-1-benzofuran-4-ol?
The IUPAC name of 5-[4-[[(2S)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-2,3-dihydro-1-benzofuran-4-ol (CID 176917712) is 5-[4-[[(2S)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-2,3-dihydro-1-benzofuran-4-ol.
What is the SMILES notation for 5-[4-[[(2S)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-2,3-dihydro-1-benzofuran-4-ol?
The canonical SMILES for 5-[4-[[(2S)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-2,3-dihydro-1-benzofuran-4-ol is Oc1c(-c2nnc(NC[C@@H]3CCCO3)c3cnccc23)ccc2c1CCO2.
What is the InChIKey of 5-[4-[[(2S)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-2,3-dihydro-1-benzofuran-4-ol?
The InChIKey is XBBWGPVSQKLFAB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-19-14-6-9-27-17(14)4-3-15(19)18-13-5-7-21-11-16(13)20(24-23-18)22-10-12-2-1-8-26-12/h3-5,7,11-12,25H,1-2,6,8-10H2,(H,22,24)/t12-/m0/s1.
What are the key properties of 5-[4-[[(2S)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-2,3-dihydro-1-benzofuran-4-ol?
5-[4-[[(2S)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-2,3-dihydro-1-benzofuran-4-ol has a molecular weight of 364.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(2S)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyridazin-1-yl]-2,3-dihydro-1-benzofuran-4-ol is sourced from PubChem (CID 176917712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).