N-(8-azabicyclo[3.2.1]octan-3-yl)-5-(7-fluoro-2-methylindazol-5-yl)-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate

C63H62F3N17O4S3 — CID 159018211

About N-(8-azabicyclo[3.2.1]octan-3-yl)-5-(7-fluoro-2-methylindazol-5-yl)-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate

N-(8-azabicyclo[3.2.1]octan-3-yl)-5-(7-fluoro-2-methylindazol-5-yl)-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate (PubChem CID 159018211) has the molecular formula C63H62F3N17O4S3 and a molecular weight of 1274.50 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-5-(7-fluoro-2-methylindazol-5-yl)-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate.

Molecular Properties

• Compound Name: N-(8-azabicyclo[3.2.1]octan-3-yl)-5-(7-fluoro-2-methylindazol-5-yl)-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate
• PubChem CID: 159018211
• Molecular Formula: C63H62F3N17O4S3
• Molecular Weight: 1274.50 g/mol
• Exact Mass: 1273.43
• IUPAC Name: N-(8-azabicyclo[3.2.1]octan-3-yl)-5-(7-fluoro-2-methylindazol-5-yl)-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate
• SMILES: CN(c1nc2cnc(-c3cc(F)c4nn(C)cc4c3)nc2s1)C1CC2CCC(C1)N2.COC(=O)Cc1cc(-c2cc(F)c3nc(C4CCNCC4)sc3c2)nn2cc(C)nc12.Cc1cn2nc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)cc(C(=O)O)c2n1
• InChI: InChI=1S/C22H22FN5O2S.C21H22FN7S.C20H18FN5O2S/c1-12-11-28-21(25-12)15(10-19(29)30-2)8-17(27-28)14-7-16(23)20-18(9-14)31-22(26-20)13-3-5-24-6-4-13;1-28-10-12-5-11(6-16(22)18(12)27-28)19-23-9-17-20(26-19)30-21(25-17)29(2)15-7-13-3-4-14(8-15)24-13;1-10-9-26-18(23-10)13(20(27)28)8-15(25-26)12-6-14(21)17-16(7-12)29-19(24-17)11-2-4-22-5-3-11/h7-9,11,13,24H,3-6,10H2,1-2H3;5-6,9-10,13-15,24H,3-4,7-8H2,1-2H3;6-9,11,22H,2-5H2,1H3,(H,27,28)
• InChIKey: JTIVMRPLUPNFFV-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 245.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.50
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-(7-fluoro-2-methylindazol-5-yl)-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate?

The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-(7-fluoro-2-methylindazol-5-yl)-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate (CID 159018211) is N-(8-azabicyclo[3.2.1]octan-3-yl)-5-(7-fluoro-2-methylindazol-5-yl)-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate.

What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-5-(7-fluoro-2-methylindazol-5-yl)-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate?

The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-5-(7-fluoro-2-methylindazol-5-yl)-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate is CN(c1nc2cnc(-c3cc(F)c4nn(C)cc4c3)nc2s1)C1CC2CCC(C1)N2.COC(=O)Cc1cc(-c2cc(F)c3nc(C4CCNCC4)sc3c2)nn2cc(C)nc12.Cc1cn2nc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)cc(C(=O)O)c2n1.

What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-(7-fluoro-2-methylindazol-5-yl)-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate?

The InChIKey is JTIVMRPLUPNFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S.C21H22FN7S.C20H18FN5O2S/c1-12-11-28-21(25-12)15(10-19(29)30-2)8-17(27-28)14-7-16(23)20-18(9-14)31-22(26-20)13-3-5-24-6-4-13;1-28-10-12-5-11(6-16(22)18(12)27-28)19-23-9-17-20(26-19)30-21(25-17)29(2)15-7-13-3-4-14(8-15)24-13;1-10-9-26-18(23-10)13(20(27)28)8-15(25-26)12-6-14(21)17-16(7-12)29-19(24-17)11-2-4-22-5-3-11/h7-9,11,13,24H,3-6,10H2,1-2H3;5-6,9-10,13-15,24H,3-4,7-8H2,1-2H3;6-9,11,22H,2-5H2,1H3,(H,27,28).

What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-5-(7-fluoro-2-methylindazol-5-yl)-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate?

N-(8-azabicyclo[3.2.1]octan-3-yl)-5-(7-fluoro-2-methylindazol-5-yl)-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate has a molecular weight of 1274.50 g/mol, XLogP of 10.75, 10 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-5-(7-fluoro-2-methylindazol-5-yl)-N-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-amine;6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazine-8-carboxylic acid;methyl 2-[6-(4-fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methylimidazo[1,2-b]pyridazin-8-yl]acetate is sourced from PubChem (CID 159018211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).