N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl-methylamino]-N,N-dimethylacetamide;5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate

C91H90Cl3F7N30O3 — CID 159670759

About N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl-methylamino]-N,N-dimethylacetamide;5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate

N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl-methylamino]-N,N-dimethylacetamide;5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate (PubChem CID 159670759) has the molecular formula C91H90Cl3F7N30O3 and a molecular weight of 1891.27 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl-methylamino]-N,N-dimethylacetamide;5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl-methylamino]-N,N-dimethylacetamide;5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate
• PubChem CID: 159670759
• Molecular Formula: C91H90Cl3F7N30O3
• Molecular Weight: 1891.27 g/mol
• Exact Mass: 1888.68
• IUPAC Name: N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl-methylamino]-N,N-dimethylacetamide;5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate
• SMILES: CN(C)CCc1cc(Nc2[nH]nc3ncc(F)cc23)nc(-c2ccccc2Cl)n1.CN(CCc1cc(Nc2[nH]nc3ncc(F)cc23)nc(-c2ccccc2Cl)n1)CC(=O)N(C)C.COC(=O)C1CCN(CCc2cc(Nc3[nH]nc4ncc(F)cc34)nc(-c3ccccc3Cl)n2)CC1.Fc1cnc2n[nH]c(Nc3cc(CCN4CCNCC4)nc(-c4ccccc4C(F)(F)F)n3)c2c1
• InChI: InChI=1S/C25H25ClFN7O2.C23H24ClFN8O.C23H22F4N8.C20H19ClFN7/c1-36-25(35)15-6-9-34(10-7-15)11-8-17-13-21(30-23(29-17)18-4-2-3-5-20(18)26)31-24-19-12-16(27)14-28-22(19)32-33-24;1-32(2)20(34)13-33(3)9-8-15-11-19(28-22(27-15)16-6-4-5-7-18(16)24)29-23-17-10-14(25)12-26-21(17)30-31-23;24-14-11-17-20(29-13-14)33-34-22(17)32-19-12-15(5-8-35-9-6-28-7-10-35)30-21(31-19)16-3-1-2-4-18(16)23(25,26)27;1-29(2)8-7-13-10-17(25-19(24-13)14-5-3-4-6-16(14)21)26-20-15-9-12(22)11-23-18(15)27-28-20/h2-5,12-15H,6-11H2,1H3,(H2,28,29,30,31,32,33);4-7,10-12H,8-9,13H2,1-3H3,(H2,26,27,28,29,30,31);1-4,11-13,28H,5-10H2,(H2,29,30,31,32,33,34);3-6,9-11H,7-8H2,1-2H3,(H2,23,24,25,26,27,28)
• InChIKey: MTYVXCFKDDZPGC-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 389.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1891.27
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl-methylamino]-N,N-dimethylacetamide;5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate?

The IUPAC name of N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl-methylamino]-N,N-dimethylacetamide;5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate (CID 159670759) is N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl-methylamino]-N,N-dimethylacetamide;5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate.

What is the SMILES notation for N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl-methylamino]-N,N-dimethylacetamide;5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate?

The canonical SMILES for N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl-methylamino]-N,N-dimethylacetamide;5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate is CN(C)CCc1cc(Nc2[nH]nc3ncc(F)cc23)nc(-c2ccccc2Cl)n1.CN(CCc1cc(Nc2[nH]nc3ncc(F)cc23)nc(-c2ccccc2Cl)n1)CC(=O)N(C)C.COC(=O)C1CCN(CCc2cc(Nc3[nH]nc4ncc(F)cc34)nc(-c3ccccc3Cl)n2)CC1.Fc1cnc2n[nH]c(Nc3cc(CCN4CCNCC4)nc(-c4ccccc4C(F)(F)F)n3)c2c1.

What is the InChIKey of N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl-methylamino]-N,N-dimethylacetamide;5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate?

The InChIKey is MTYVXCFKDDZPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7O2.C23H24ClFN8O.C23H22F4N8.C20H19ClFN7/c1-36-25(35)15-6-9-34(10-7-15)11-8-17-13-21(30-23(29-17)18-4-2-3-5-20(18)26)31-24-19-12-16(27)14-28-22(19)32-33-24;1-32(2)20(34)13-33(3)9-8-15-11-19(28-22(27-15)16-6-4-5-7-18(16)24)29-23-17-10-14(25)12-26-21(17)30-31-23;24-14-11-17-20(29-13-14)33-34-22(17)32-19-12-15(5-8-35-9-6-28-7-10-35)30-21(31-19)16-3-1-2-4-18(16)23(25,26)27;1-29(2)8-7-13-10-17(25-19(24-13)14-5-3-4-6-16(14)21)26-20-15-9-12(22)11-23-18(15)27-28-20/h2-5,12-15H,6-11H2,1H3,(H2,28,29,30,31,32,33);4-7,10-12H,8-9,13H2,1-3H3,(H2,26,27,28,29,30,31);1-4,11-13,28H,5-10H2,(H2,29,30,31,32,33,34);3-6,9-11H,7-8H2,1-2H3,(H2,23,24,25,26,27,28).

What are the key properties of N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl-methylamino]-N,N-dimethylacetamide;5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate?

N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl-methylamino]-N,N-dimethylacetamide;5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate has a molecular weight of 1891.27 g/mol, XLogP of 15.71, 27 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl-methylamino]-N,N-dimethylacetamide;5-fluoro-N-[6-(2-piperazin-1-ylethyl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-amine;methyl 1-[2-[2-(2-chlorophenyl)-6-[(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]pyrimidin-4-yl]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 159670759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).