4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide

C21H22N8O2S — CID 118320706

IUPAC4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide
SMILESCN(C)C(=O)Cn1cc(Nc2cc(NCc3cccc4ccsc34)c(C(N)=O)nn2)cn1
InChIInChI=1S/C21H22N8O2S/c1-28(2)18(30)12-29-11-15(10-24-29)25-17-8-16(19(21(22)31)27-26-17)23-9-14-5-3-4-13-6-7-32-20(13)14/h3-8,10-11H,9,12H2,1-2H3,(H2,22,31)(H2,23,25,26)
InChIKeyKKRKFMPVNIEDOI-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.43
Rot. Bonds8

About 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide

4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide (PubChem CID 118320706) has the molecular formula C21H22N8O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide
PubChem CID118320706
Molecular FormulaC21H22N8O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide
SMILESCN(C)C(=O)Cn1cc(Nc2cc(NCc3cccc4ccsc34)c(C(N)=O)nn2)cn1
InChIInChI=1S/C21H22N8O2S/c1-28(2)18(30)12-29-11-15(10-24-29)25-17-8-16(19(21(22)31)27-26-17)23-9-14-5-3-4-13-6-7-32-20(13)14/h3-8,10-11H,9,12H2,1-2H3,(H2,22,31)(H2,23,25,26)
InChIKeyKKRKFMPVNIEDOI-UHFFFAOYSA-N
XLogP2.43
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide 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 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide?
The IUPAC name of 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide (CID 118320706) is 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide.
What is the SMILES notation for 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide?
The canonical SMILES for 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide is CN(C)C(=O)Cn1cc(Nc2cc(NCc3cccc4ccsc34)c(C(N)=O)nn2)cn1.
What is the InChIKey of 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide?
The InChIKey is KKRKFMPVNIEDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2S/c1-28(2)18(30)12-29-11-15(10-24-29)25-17-8-16(19(21(22)31)27-26-17)23-9-14-5-3-4-13-6-7-32-20(13)14/h3-8,10-11H,9,12H2,1-2H3,(H2,22,31)(H2,23,25,26).
What are the key properties of 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide?
4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide has a molecular weight of 450.53 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-7-ylmethylamino)-6-[[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]amino]pyridazine-3-carboxamide is sourced from PubChem (CID 118320706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).