3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-1H-pyridazin-6-one;1-(1,3-benzothiazol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine);1-[6-(dimethylamino)pyridazin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-morpholin-4-ylpyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-propan-2-yloxypyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

C111H94Cl2N68O3S — CID 157158498

About 3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-1H-pyridazin-6-one;1-(1,3-benzothiazol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine);1-[6-(dimethylamino)pyridazin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-morpholin-4-ylpyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-propan-2-yloxypyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-1H-pyridazin-6-one;1-(1,3-benzothiazol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine);1-[6-(dimethylamino)pyridazin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-morpholin-4-ylpyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-propan-2-yloxypyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 157158498) has the molecular formula C111H94Cl2N68O3S and a molecular weight of 2531.42 g/mol. Its IUPAC name is 3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-1H-pyridazin-6-one;1-(1,3-benzothiazol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine);1-[6-(dimethylamino)pyridazin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-morpholin-4-ylpyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-propan-2-yloxypyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-1H-pyridazin-6-one;1-(1,3-benzothiazol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine);1-[6-(dimethylamino)pyridazin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-morpholin-4-ylpyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-propan-2-yloxypyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 157158498
• Molecular Formula: C111H94Cl2N68O3S
• Molecular Weight: 2531.42 g/mol
• Exact Mass: 2528.84
• IUPAC Name: 3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-1H-pyridazin-6-one;1-(1,3-benzothiazol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine);1-[6-(dimethylamino)pyridazin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-morpholin-4-ylpyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-propan-2-yloxypyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)Oc1ccc(-n2ncc3c(N)ncnc32)nn1.CN(C)c1ccc(-n2ncc3c(N)ncnc32)nn1.Nc1ncnc2c1cnn2-c1ccc(=O)[nH]n1.Nc1ncnc2c1cnn2-c1ccc(N2CCOCC2)nn1.Nc1ncnc2c1cnn2-c1ccc2[nH]ncc2c1.Nc1ncnc2c1cnn2-c1ccc2cn[nH]c2c1.Nc1ncnc2c1cnn2-c1ccnc(Cl)c1.Nc1ncnc2c1cnn2-c1ccnc(Cl)c1.Nc1ncnc2c1cnn2-c1ccncc1.Nc1ncnc2c1cnn2-c1nc2ccccc2s1
• InChI: InChI=1S/C13H14N8O.C12H13N7O.2C12H9N7.C12H8N6S.C11H12N8.2C10H7ClN6.C10H8N6.C9H7N7O/c14-12-9-7-17-21(13(9)16-8-15-12)11-2-1-10(18-19-11)20-3-5-22-6-4-20;1-7(2)20-10-4-3-9(17-18-10)19-12-8(5-16-19)11(13)14-6-15-12;13-11-9-5-17-19(12(9)15-6-14-11)8-1-2-10-7(3-8)4-16-18-10;13-11-9-5-17-19(12(9)15-6-14-11)8-2-1-7-4-16-18-10(7)3-8;13-10-7-5-16-18(11(7)15-6-14-10)12-17-8-3-1-2-4-9(8)19-12;1-18(2)8-3-4-9(17-16-8)19-11-7(5-15-19)10(12)13-6-14-11;2*11-8-3-6(1-2-13-8)17-10-7(4-16-17)9(12)14-5-15-10;11-9-8-5-15-16(10(8)14-6-13-9)7-1-3-12-4-2-7;10-8-5-3-13-16(9(5)12-4-11-8)6-1-2-7(17)15-14-6/h1-2,7-8H,3-6H2,(H2,14,15,16);3-7H,1-2H3,(H2,13,14,15);2*1-6H,(H,16,18)(H2,13,14,15);1-6H,(H2,13,14,15);3-6H,1-2H3,(H2,12,13,14);2*1-5H,(H2,12,14,15);1-6H,(H2,11,13,14);1-4H,(H,15,17)(H2,10,11,12)
• InChIKey: AMCBODKYULXDIB-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 953.15 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 69
• Rotatable Bonds: 14
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2531.42
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	69

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-1H-pyridazin-6-one;1-(1,3-benzothiazol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine);1-[6-(dimethylamino)pyridazin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-morpholin-4-ylpyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-propan-2-yloxypyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-1H-pyridazin-6-one;1-(1,3-benzothiazol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine);1-[6-(dimethylamino)pyridazin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-morpholin-4-ylpyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-propan-2-yloxypyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 157158498) is 3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-1H-pyridazin-6-one;1-(1,3-benzothiazol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine);1-[6-(dimethylamino)pyridazin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-morpholin-4-ylpyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-propan-2-yloxypyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-1H-pyridazin-6-one;1-(1,3-benzothiazol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine);1-[6-(dimethylamino)pyridazin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-morpholin-4-ylpyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-propan-2-yloxypyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-1H-pyridazin-6-one;1-(1,3-benzothiazol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine);1-[6-(dimethylamino)pyridazin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-morpholin-4-ylpyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-propan-2-yloxypyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)Oc1ccc(-n2ncc3c(N)ncnc32)nn1.CN(C)c1ccc(-n2ncc3c(N)ncnc32)nn1.Nc1ncnc2c1cnn2-c1ccc(=O)[nH]n1.Nc1ncnc2c1cnn2-c1ccc(N2CCOCC2)nn1.Nc1ncnc2c1cnn2-c1ccc2[nH]ncc2c1.Nc1ncnc2c1cnn2-c1ccc2cn[nH]c2c1.Nc1ncnc2c1cnn2-c1ccnc(Cl)c1.Nc1ncnc2c1cnn2-c1ccnc(Cl)c1.Nc1ncnc2c1cnn2-c1ccncc1.Nc1ncnc2c1cnn2-c1nc2ccccc2s1.

What is the InChIKey of 3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-1H-pyridazin-6-one;1-(1,3-benzothiazol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine);1-[6-(dimethylamino)pyridazin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-morpholin-4-ylpyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-propan-2-yloxypyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is AMCBODKYULXDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8O.C12H13N7O.2C12H9N7.C12H8N6S.C11H12N8.2C10H7ClN6.C10H8N6.C9H7N7O/c14-12-9-7-17-21(13(9)16-8-15-12)11-2-1-10(18-19-11)20-3-5-22-6-4-20;1-7(2)20-10-4-3-9(17-18-10)19-12-8(5-16-19)11(13)14-6-15-12;13-11-9-5-17-19(12(9)15-6-14-11)8-1-2-10-7(3-8)4-16-18-10;13-11-9-5-17-19(12(9)15-6-14-11)8-2-1-7-4-16-18-10(7)3-8;13-10-7-5-16-18(11(7)15-6-14-10)12-17-8-3-1-2-4-9(8)19-12;1-18(2)8-3-4-9(17-16-8)19-11-7(5-15-19)10(12)13-6-14-11;2*11-8-3-6(1-2-13-8)17-10-7(4-16-17)9(12)14-5-15-10;11-9-8-5-15-16(10(8)14-6-13-9)7-1-3-12-4-2-7;10-8-5-3-13-16(9(5)12-4-11-8)6-1-2-7(17)15-14-6/h1-2,7-8H,3-6H2,(H2,14,15,16);3-7H,1-2H3,(H2,13,14,15);2*1-6H,(H,16,18)(H2,13,14,15);1-6H,(H2,13,14,15);3-6H,1-2H3,(H2,12,13,14);2*1-5H,(H2,12,14,15);1-6H,(H2,11,13,14);1-4H,(H,15,17)(H2,10,11,12).

What are the key properties of 3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-1H-pyridazin-6-one;1-(1,3-benzothiazol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine);1-[6-(dimethylamino)pyridazin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-morpholin-4-ylpyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-propan-2-yloxypyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?

3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-1H-pyridazin-6-one;1-(1,3-benzothiazol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine);1-[6-(dimethylamino)pyridazin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-morpholin-4-ylpyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-propan-2-yloxypyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2531.42 g/mol, XLogP of 8.97, 14 rotatable bonds, 13 hydrogen bond donors, and 69 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-1H-pyridazin-6-one;1-(1,3-benzothiazol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(2-chloro-4-pyridinyl)pyrazolo[3,4-d]pyrimidin-4-amine);1-[6-(dimethylamino)pyridazin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-morpholin-4-ylpyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(6-propan-2-yloxypyridazin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 157158498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).