1-[5-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile

C21H18N6OS — CID 178115747

IUPAC1-[5-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile
SMILESCc1nc2cc(Nc3ccnn4cc(C(=O)N5CC(C#N)C5)c(C)c34)ccc2s1
InChIInChI=1S/C21H18N6OS/c1-12-16(21(28)26-9-14(8-22)10-26)11-27-20(12)17(5-6-23-27)25-15-3-4-19-18(7-15)24-13(2)29-19/h3-7,11,14,25H,9-10H2,1-2H3
InChIKeyRFGSVYCFVJIBCV-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.90
Rot. Bonds3

About 1-[5-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile

1-[5-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile (PubChem CID 178115747) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-[5-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[5-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile
PubChem CID178115747
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name1-[5-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile
SMILESCc1nc2cc(Nc3ccnn4cc(C(=O)N5CC(C#N)C5)c(C)c34)ccc2s1
InChIInChI=1S/C21H18N6OS/c1-12-16(21(28)26-9-14(8-22)10-26)11-27-20(12)17(5-6-23-27)25-15-3-4-19-18(7-15)24-13(2)29-19/h3-7,11,14,25H,9-10H2,1-2H3
InChIKeyRFGSVYCFVJIBCV-UHFFFAOYSA-N
XLogP3.90
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[5-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile (CID 178115747) is 1-[5-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[5-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[5-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile is Cc1nc2cc(Nc3ccnn4cc(C(=O)N5CC(C#N)C5)c(C)c34)ccc2s1.
What is the InChIKey of 1-[5-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile?
The InChIKey is RFGSVYCFVJIBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-12-16(21(28)26-9-14(8-22)10-26)11-27-20(12)17(5-6-23-27)25-15-3-4-19-18(7-15)24-13(2)29-19/h3-7,11,14,25H,9-10H2,1-2H3.
What are the key properties of 1-[5-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile?
1-[5-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile has a molecular weight of 402.48 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 178115747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).