N-(6-chloro-2-cyclohexylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(2-cyclohexyl-5,6-dimethylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[2-cyclohexyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[5,6-dimethyl-2-(oxan-4-yl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;molecular hydrogen

C90H109ClF7N31O — CID 161345122

About N-(6-chloro-2-cyclohexylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(2-cyclohexyl-5,6-dimethylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[2-cyclohexyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[5,6-dimethyl-2-(oxan-4-yl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;molecular hydrogen

N-(6-chloro-2-cyclohexylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(2-cyclohexyl-5,6-dimethylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[2-cyclohexyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[5,6-dimethyl-2-(oxan-4-yl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;molecular hydrogen (PubChem CID 161345122) has the molecular formula C90H109ClF7N31O and a molecular weight of 1809.52 g/mol. Its IUPAC name is N-(6-chloro-2-cyclohexylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(2-cyclohexyl-5,6-dimethylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[2-cyclohexyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[5,6-dimethyl-2-(oxan-4-yl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;molecular hydrogen.

Molecular Properties

• Compound Name: N-(6-chloro-2-cyclohexylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(2-cyclohexyl-5,6-dimethylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[2-cyclohexyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[5,6-dimethyl-2-(oxan-4-yl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;molecular hydrogen
• PubChem CID: 161345122
• Molecular Formula: C90H109ClF7N31O
• Molecular Weight: 1809.52 g/mol
• Exact Mass: 1807.90
• IUPAC Name: N-(6-chloro-2-cyclohexylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(2-cyclohexyl-5,6-dimethylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[2-cyclohexyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[5,6-dimethyl-2-(oxan-4-yl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;molecular hydrogen
• SMILES: CN1CCN(c2cc(Nc3n[nH]c4ccc(F)cc34)nc(C3CCCCC3)n2)CC1.Cc1cc(Nc2[nH]nc3ncc(F)cc23)nc(C2CCC(F)(F)CC2)n1.Cc1nc(C2CCCCC2)nc(Nc2[nH]nc3ncc(F)cc23)c1C.Cc1nc(C2CCOCC2)nc(Nc2[nH]nc3ncc(F)cc23)c1C.Fc1cnc2n[nH]c(Nc3cc(Cl)nc(C4CCCCC4)n3)c2c1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C22H28FN7.C18H21FN6.C17H17F3N6.C17H19FN6O.C16H16ClFN6.4H2/c1-29-9-11-30(12-10-29)20-14-19(24-21(26-20)15-5-3-2-4-6-15)25-22-17-13-16(23)7-8-18(17)27-28-22;1-10-11(2)21-16(12-6-4-3-5-7-12)22-15(10)23-18-14-8-13(19)9-20-17(14)24-25-18;1-9-6-13(23-14(22-9)10-2-4-17(19,20)5-3-10)24-16-12-7-11(18)8-21-15(12)25-26-16;1-9-10(2)20-15(11-3-5-25-6-4-11)21-14(9)22-17-13-7-12(18)8-19-16(13)23-24-17;17-12-7-13(21-14(20-12)9-4-2-1-3-5-9)22-16-11-6-10(18)8-19-15(11)23-24-16;;;;/h7-8,13-15H,2-6,9-12H2,1H3,(H2,24,25,26,27,28);8-9,12H,3-7H2,1-2H3,(H2,20,21,22,23,24,25);6-8,10H,2-5H2,1H3,(H2,21,22,23,24,25,26);7-8,11H,3-6H2,1-2H3,(H2,19,20,21,22,23,24);6-9H,1-5H2,(H2,19,20,21,22,23,24);4*1H
• InChIKey: VNEORHJWJITGNF-UHFFFAOYSA-N
• XLogP: 21.02
• TPSA: 399.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1809.52
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-cyclohexylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(2-cyclohexyl-5,6-dimethylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[2-cyclohexyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[5,6-dimethyl-2-(oxan-4-yl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;molecular hydrogen?

The IUPAC name of N-(6-chloro-2-cyclohexylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(2-cyclohexyl-5,6-dimethylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[2-cyclohexyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[5,6-dimethyl-2-(oxan-4-yl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;molecular hydrogen (CID 161345122) is N-(6-chloro-2-cyclohexylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(2-cyclohexyl-5,6-dimethylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[2-cyclohexyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[5,6-dimethyl-2-(oxan-4-yl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;molecular hydrogen.

What is the SMILES notation for N-(6-chloro-2-cyclohexylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(2-cyclohexyl-5,6-dimethylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[2-cyclohexyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[5,6-dimethyl-2-(oxan-4-yl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;molecular hydrogen?

The canonical SMILES for N-(6-chloro-2-cyclohexylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(2-cyclohexyl-5,6-dimethylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[2-cyclohexyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[5,6-dimethyl-2-(oxan-4-yl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;molecular hydrogen is CN1CCN(c2cc(Nc3n[nH]c4ccc(F)cc34)nc(C3CCCCC3)n2)CC1.Cc1cc(Nc2[nH]nc3ncc(F)cc23)nc(C2CCC(F)(F)CC2)n1.Cc1nc(C2CCCCC2)nc(Nc2[nH]nc3ncc(F)cc23)c1C.Cc1nc(C2CCOCC2)nc(Nc2[nH]nc3ncc(F)cc23)c1C.Fc1cnc2n[nH]c(Nc3cc(Cl)nc(C4CCCCC4)n3)c2c1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-(6-chloro-2-cyclohexylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(2-cyclohexyl-5,6-dimethylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[2-cyclohexyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[5,6-dimethyl-2-(oxan-4-yl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;molecular hydrogen?

The InChIKey is VNEORHJWJITGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7.C18H21FN6.C17H17F3N6.C17H19FN6O.C16H16ClFN6.4H2/c1-29-9-11-30(12-10-29)20-14-19(24-21(26-20)15-5-3-2-4-6-15)25-22-17-13-16(23)7-8-18(17)27-28-22;1-10-11(2)21-16(12-6-4-3-5-7-12)22-15(10)23-18-14-8-13(19)9-20-17(14)24-25-18;1-9-6-13(23-14(22-9)10-2-4-17(19,20)5-3-10)24-16-12-7-11(18)8-21-15(12)25-26-16;1-9-10(2)20-15(11-3-5-25-6-4-11)21-14(9)22-17-13-7-12(18)8-19-16(13)23-24-17;17-12-7-13(21-14(20-12)9-4-2-1-3-5-9)22-16-11-6-10(18)8-19-15(11)23-24-16;;;;/h7-8,13-15H,2-6,9-12H2,1H3,(H2,24,25,26,27,28);8-9,12H,3-7H2,1-2H3,(H2,20,21,22,23,24,25);6-8,10H,2-5H2,1H3,(H2,21,22,23,24,25,26);7-8,11H,3-6H2,1-2H3,(H2,19,20,21,22,23,24);6-9H,1-5H2,(H2,19,20,21,22,23,24);4*1H.

What are the key properties of N-(6-chloro-2-cyclohexylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(2-cyclohexyl-5,6-dimethylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[2-cyclohexyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[5,6-dimethyl-2-(oxan-4-yl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;molecular hydrogen?

N-(6-chloro-2-cyclohexylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(2-cyclohexyl-5,6-dimethylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[2-cyclohexyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[5,6-dimethyl-2-(oxan-4-yl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;molecular hydrogen has a molecular weight of 1809.52 g/mol, XLogP of 21.02, 16 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-2-cyclohexylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(2-cyclohexyl-5,6-dimethylpyrimidin-4-yl)-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[2-cyclohexyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;N-[2-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;N-[5,6-dimethyl-2-(oxan-4-yl)pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;molecular hydrogen is sourced from PubChem (CID 161345122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).