6-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-4-fluoro-N-methyl-N-piperidin-4-yl-1,3-benzothiazol-2-amine;6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-a]pyridine-8-carbonitrile;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide

C64H64F3N17OS3 — CID 157466037

About 6-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-4-fluoro-N-methyl-N-piperidin-4-yl-1,3-benzothiazol-2-amine;6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-a]pyridine-8-carbonitrile;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide

6-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-4-fluoro-N-methyl-N-piperidin-4-yl-1,3-benzothiazol-2-amine;6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-a]pyridine-8-carbonitrile;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide (PubChem CID 157466037) has the molecular formula C64H64F3N17OS3 and a molecular weight of 1240.53 g/mol. Its IUPAC name is 6-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-4-fluoro-N-methyl-N-piperidin-4-yl-1,3-benzothiazol-2-amine;6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-a]pyridine-8-carbonitrile;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide.

Molecular Properties

• Compound Name: 6-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-4-fluoro-N-methyl-N-piperidin-4-yl-1,3-benzothiazol-2-amine;6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-a]pyridine-8-carbonitrile;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide
• PubChem CID: 157466037
• Molecular Formula: C64H64F3N17OS3
• Molecular Weight: 1240.53 g/mol
• Exact Mass: 1239.46
• IUPAC Name: 6-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-4-fluoro-N-methyl-N-piperidin-4-yl-1,3-benzothiazol-2-amine;6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-a]pyridine-8-carbonitrile;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide
• SMILES: Cc1cn2cc(-c3cc(F)c4nc(N(C)C5CCNCC5)sc4c3)cc(C#N)c2n1.Cc1cn2cc(-c3cc(F)c4nc(N(C)C5CCNCC5)sc4c3)cc2c(C)n1.Cc1cn2nc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)cc(C(N)=O)c2n1
• InChI: InChI=1S/C22H21FN6S.C22H24FN5S.C20H19FN6OS/c1-13-11-29-12-16(7-15(10-24)21(29)26-13)14-8-18(23)20-19(9-14)30-22(27-20)28(2)17-3-5-25-6-4-17;1-13-11-28-12-16(9-19(28)14(2)25-13)15-8-18(23)21-20(10-15)29-22(26-21)27(3)17-4-6-24-7-5-17;1-10-9-27-19(24-10)13(18(22)28)8-15(26-27)12-6-14(21)17-16(7-12)29-20(25-17)11-2-4-23-5-3-11/h7-9,11-12,17,25H,3-6H2,1-2H3;8-12,17,24H,4-7H2,1-3H3;6-9,11,23H,2-5H2,1H3,(H2,22,28)
• InChIKey: BUMKLKXWYVUAGD-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 212.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.53
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-4-fluoro-N-methyl-N-piperidin-4-yl-1,3-benzothiazol-2-amine;6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-a]pyridine-8-carbonitrile;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide?

The IUPAC name of 6-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-4-fluoro-N-methyl-N-piperidin-4-yl-1,3-benzothiazol-2-amine;6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-a]pyridine-8-carbonitrile;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide (CID 157466037) is 6-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-4-fluoro-N-methyl-N-piperidin-4-yl-1,3-benzothiazol-2-amine;6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-a]pyridine-8-carbonitrile;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide.

What is the SMILES notation for 6-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-4-fluoro-N-methyl-N-piperidin-4-yl-1,3-benzothiazol-2-amine;6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-a]pyridine-8-carbonitrile;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide?

The canonical SMILES for 6-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-4-fluoro-N-methyl-N-piperidin-4-yl-1,3-benzothiazol-2-amine;6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-a]pyridine-8-carbonitrile;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide is Cc1cn2cc(-c3cc(F)c4nc(N(C)C5CCNCC5)sc4c3)cc(C#N)c2n1.Cc1cn2cc(-c3cc(F)c4nc(N(C)C5CCNCC5)sc4c3)cc2c(C)n1.Cc1cn2nc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)cc(C(N)=O)c2n1.

What is the InChIKey of 6-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-4-fluoro-N-methyl-N-piperidin-4-yl-1,3-benzothiazol-2-amine;6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-a]pyridine-8-carbonitrile;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide?

The InChIKey is BUMKLKXWYVUAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6S.C22H24FN5S.C20H19FN6OS/c1-13-11-29-12-16(7-15(10-24)21(29)26-13)14-8-18(23)20-19(9-14)30-22(27-20)28(2)17-3-5-25-6-4-17;1-13-11-28-12-16(9-19(28)14(2)25-13)15-8-18(23)21-20(10-15)29-22(26-21)27(3)17-4-6-24-7-5-17;1-10-9-27-19(24-10)13(18(22)28)8-15(26-27)12-6-14(21)17-16(7-12)29-20(25-17)11-2-4-23-5-3-11/h7-9,11-12,17,25H,3-6H2,1-2H3;8-12,17,24H,4-7H2,1-3H3;6-9,11,23H,2-5H2,1H3,(H2,22,28).

What are the key properties of 6-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-4-fluoro-N-methyl-N-piperidin-4-yl-1,3-benzothiazol-2-amine;6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-a]pyridine-8-carbonitrile;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide?

6-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-4-fluoro-N-methyl-N-piperidin-4-yl-1,3-benzothiazol-2-amine;6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-a]pyridine-8-carbonitrile;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide has a molecular weight of 1240.53 g/mol, XLogP of 11.69, 9 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-dimethylpyrrolo[1,2-a]pyrazin-7-yl)-4-fluoro-N-methyl-N-piperidin-4-yl-1,3-benzothiazol-2-amine;6-[4-fluoro-2-[methyl(piperidin-4-yl)amino]-1,3-benzothiazol-6-yl]-2-methylimidazo[1,2-a]pyridine-8-carbonitrile;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxamide is sourced from PubChem (CID 157466037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).