6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;3-(3-chloro-4-morpholin-4-ylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C94H100Cl2FN33O7 — CID 160574485

About 6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;3-(3-chloro-4-morpholin-4-ylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;3-(3-chloro-4-morpholin-4-ylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 160574485) has the molecular formula C94H100Cl2FN33O7 and a molecular weight of 1893.96 g/mol. Its IUPAC name is 6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;3-(3-chloro-4-morpholin-4-ylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;3-(3-chloro-4-morpholin-4-ylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 160574485
• Molecular Formula: C94H100Cl2FN33O7
• Molecular Weight: 1893.96 g/mol
• Exact Mass: 1891.78
• IUPAC Name: 6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;3-(3-chloro-4-morpholin-4-ylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)Oc1ccc(-c2nn(C)c3ncnc(N)c23)cc1Cl.CC(C)Oc1ccc(-c2nn(C)c3ncnc(N4CCOCC4)c23)cc1F.Cc1cc(-c2nn(C)c3ncnc(N)c23)ccc1OC(C)C.Cc1nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2o1.Cn1nc(-c2ccc(N3CCOCC3)c(Cl)c2)c2c(N)ncnc21.[H]/N=C(\c1ccc2c(c1)C(=O)NC2)c1c(N)ncnc1NC
• InChI: InChI=1S/C19H22FN5O2.C16H17ClN6O.C16H19N5O.C15H16ClN5O.C14H12N6O.C14H14N6O/c1-12(2)27-15-5-4-13(10-14(15)20)17-16-18(24(3)23-17)21-11-22-19(16)25-6-8-26-9-7-25;1-22-16-13(15(18)19-9-20-16)14(21-22)10-2-3-12(11(17)8-10)23-4-6-24-7-5-23;1-9(2)22-12-6-5-11(7-10(12)3)14-13-15(17)18-8-19-16(13)21(4)20-14;1-8(2)22-11-5-4-9(6-10(11)16)13-12-14(17)18-7-19-15(12)21(3)20-13;1-7-18-9-4-3-8(5-10(9)21-7)12-11-13(15)16-6-17-14(11)20(2)19-12;1-17-13-10(12(16)19-6-20-13)11(15)7-2-3-8-5-18-14(21)9(8)4-7/h4-5,10-12H,6-9H2,1-3H3;2-3,8-9H,4-7H2,1H3,(H2,18,19,20);5-9H,1-4H3,(H2,17,18,19);4-8H,1-3H3,(H2,17,18,19);3-6H,1-2H3,(H2,15,16,17);2-4,6,15H,5H2,1H3,(H,18,21)(H3,16,17,19,20)/b;;;;;15-11+
• InChIKey: RAYVYCZSVXNMIQ-RTJDJWQGSA-N
• XLogP: 13.48
• TPSA: 517.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 16
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1893.96
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;3-(3-chloro-4-morpholin-4-ylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;3-(3-chloro-4-morpholin-4-ylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 160574485) is 6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;3-(3-chloro-4-morpholin-4-ylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;3-(3-chloro-4-morpholin-4-ylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;3-(3-chloro-4-morpholin-4-ylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)Oc1ccc(-c2nn(C)c3ncnc(N)c23)cc1Cl.CC(C)Oc1ccc(-c2nn(C)c3ncnc(N4CCOCC4)c23)cc1F.Cc1cc(-c2nn(C)c3ncnc(N)c23)ccc1OC(C)C.Cc1nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2o1.Cn1nc(-c2ccc(N3CCOCC3)c(Cl)c2)c2c(N)ncnc21.[H]/N=C(\c1ccc2c(c1)C(=O)NC2)c1c(N)ncnc1NC.

What is the InChIKey of 6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;3-(3-chloro-4-morpholin-4-ylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is RAYVYCZSVXNMIQ-RTJDJWQGSA-N. The full InChI is InChI=1S/C19H22FN5O2.C16H17ClN6O.C16H19N5O.C15H16ClN5O.C14H12N6O.C14H14N6O/c1-12(2)27-15-5-4-13(10-14(15)20)17-16-18(24(3)23-17)21-11-22-19(16)25-6-8-26-9-7-25;1-22-16-13(15(18)19-9-20-16)14(21-22)10-2-3-12(11(17)8-10)23-4-6-24-7-5-23;1-9(2)22-12-6-5-11(7-10(12)3)14-13-15(17)18-8-19-16(13)21(4)20-14;1-8(2)22-11-5-4-9(6-10(11)16)13-12-14(17)18-7-19-15(12)21(3)20-13;1-7-18-9-4-3-8(5-10(9)21-7)12-11-13(15)16-6-17-14(11)20(2)19-12;1-17-13-10(12(16)19-6-20-13)11(15)7-2-3-8-5-18-14(21)9(8)4-7/h4-5,10-12H,6-9H2,1-3H3;2-3,8-9H,4-7H2,1H3,(H2,18,19,20);5-9H,1-4H3,(H2,17,18,19);4-8H,1-3H3,(H2,17,18,19);3-6H,1-2H3,(H2,15,16,17);2-4,6,15H,5H2,1H3,(H,18,21)(H3,16,17,19,20)/b;;;;;15-11+.

What are the key properties of 6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;3-(3-chloro-4-morpholin-4-ylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;3-(3-chloro-4-morpholin-4-ylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1893.96 g/mol, XLogP of 13.48, 16 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;3-(3-chloro-4-morpholin-4-ylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(3-methyl-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 160574485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).