N-[2-(2-chlorophenyl)-6-[2-(4-ethylpiperazin-1-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-(2-chlorophenyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine;N-[2-(2-chlorophenyl)-6-(thiomorpholin-4-ylmethyl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;2-cyclohexyl-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine

C98H93Cl3F5N31S3 — CID 159792741

About N-[2-(2-chlorophenyl)-6-[2-(4-ethylpiperazin-1-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-(2-chlorophenyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine;N-[2-(2-chlorophenyl)-6-(thiomorpholin-4-ylmethyl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;2-cyclohexyl-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine

N-[2-(2-chlorophenyl)-6-[2-(4-ethylpiperazin-1-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-(2-chlorophenyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine;N-[2-(2-chlorophenyl)-6-(thiomorpholin-4-ylmethyl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;2-cyclohexyl-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine (PubChem CID 159792741) has the molecular formula C98H93Cl3F5N31S3 and a molecular weight of 2002.59 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-6-[2-(4-ethylpiperazin-1-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-(2-chlorophenyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine;N-[2-(2-chlorophenyl)-6-(thiomorpholin-4-ylmethyl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;2-cyclohexyl-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-(2-chlorophenyl)-6-[2-(4-ethylpiperazin-1-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-(2-chlorophenyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine;N-[2-(2-chlorophenyl)-6-(thiomorpholin-4-ylmethyl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;2-cyclohexyl-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
• PubChem CID: 159792741
• Molecular Formula: C98H93Cl3F5N31S3
• Molecular Weight: 2002.59 g/mol
• Exact Mass: 1999.64
• IUPAC Name: N-[2-(2-chlorophenyl)-6-[2-(4-ethylpiperazin-1-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-(2-chlorophenyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine;N-[2-(2-chlorophenyl)-6-(thiomorpholin-4-ylmethyl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;2-cyclohexyl-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
• SMILES: CCN1CCN(CCc2cc(Nc3[nH]nc4ncc(F)cc34)nc(-c3ccccc3Cl)n2)CC1.Cc1cc(Nc2cc(C)[nH]n2)nc(C2CCCCC2)n1.Clc1ccccc1-c1nc2c(c(Nc3[nH]nc4ncccc34)n1)CSC2.FC(F)(F)c1ccccc1-c1nc2c(c(Nc3[nH]nc4ncccc34)n1)CSC2.Fc1ccc2[nH]nc(Nc3cc(CN4CCSCC4)nc(-c4ccccc4Cl)n3)c2c1
• InChI: InChI=1S/C24H26ClFN8.C22H20ClFN6S.C19H13F3N6S.C18H13ClN6S.C15H21N5/c1-2-33-9-11-34(12-10-33)8-7-17-14-21(29-23(28-17)18-5-3-4-6-20(18)25)30-24-19-13-16(26)15-27-22(19)31-32-24;23-18-4-2-1-3-16(18)21-25-15(13-30-7-9-31-10-8-30)12-20(26-21)27-22-17-11-14(24)5-6-19(17)28-29-22;20-19(21,22)13-6-2-1-4-10(13)16-24-14-9-29-8-12(14)17(25-16)26-18-11-5-3-7-23-15(11)27-28-18;19-13-6-2-1-4-10(13)16-21-14-9-26-8-12(14)17(22-16)23-18-11-5-3-7-20-15(11)24-25-18;1-10-8-13(17-14-9-11(2)19-20-14)18-15(16-10)12-6-4-3-5-7-12/h3-6,13-15H,2,7-12H2,1H3,(H2,27,28,29,30,31,32);1-6,11-12H,7-10,13H2,(H2,25,26,27,28,29);1-7H,8-9H2,(H2,23,24,25,26,27,28);1-7H,8-9H2,(H2,20,21,22,23,24,25);8-9,12H,3-7H2,1-2H3,(H2,16,17,18,19,20)
• InChIKey: NITUFFOPIFFHHJ-UHFFFAOYSA-N
• XLogP: 22.33
• TPSA: 380.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2002.59
LogP ≤ 5	22.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-6-[2-(4-ethylpiperazin-1-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-(2-chlorophenyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine;N-[2-(2-chlorophenyl)-6-(thiomorpholin-4-ylmethyl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;2-cyclohexyl-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-[2-(2-chlorophenyl)-6-[2-(4-ethylpiperazin-1-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-(2-chlorophenyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine;N-[2-(2-chlorophenyl)-6-(thiomorpholin-4-ylmethyl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;2-cyclohexyl-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine (CID 159792741) is N-[2-(2-chlorophenyl)-6-[2-(4-ethylpiperazin-1-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-(2-chlorophenyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine;N-[2-(2-chlorophenyl)-6-(thiomorpholin-4-ylmethyl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;2-cyclohexyl-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[2-(2-chlorophenyl)-6-[2-(4-ethylpiperazin-1-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-(2-chlorophenyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine;N-[2-(2-chlorophenyl)-6-(thiomorpholin-4-ylmethyl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;2-cyclohexyl-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[2-(2-chlorophenyl)-6-[2-(4-ethylpiperazin-1-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-(2-chlorophenyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine;N-[2-(2-chlorophenyl)-6-(thiomorpholin-4-ylmethyl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;2-cyclohexyl-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine is CCN1CCN(CCc2cc(Nc3[nH]nc4ncc(F)cc34)nc(-c3ccccc3Cl)n2)CC1.Cc1cc(Nc2cc(C)[nH]n2)nc(C2CCCCC2)n1.Clc1ccccc1-c1nc2c(c(Nc3[nH]nc4ncccc34)n1)CSC2.FC(F)(F)c1ccccc1-c1nc2c(c(Nc3[nH]nc4ncccc34)n1)CSC2.Fc1ccc2[nH]nc(Nc3cc(CN4CCSCC4)nc(-c4ccccc4Cl)n3)c2c1.

What is the InChIKey of N-[2-(2-chlorophenyl)-6-[2-(4-ethylpiperazin-1-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-(2-chlorophenyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine;N-[2-(2-chlorophenyl)-6-(thiomorpholin-4-ylmethyl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;2-cyclohexyl-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?

The InChIKey is NITUFFOPIFFHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN8.C22H20ClFN6S.C19H13F3N6S.C18H13ClN6S.C15H21N5/c1-2-33-9-11-34(12-10-33)8-7-17-14-21(29-23(28-17)18-5-3-4-6-20(18)25)30-24-19-13-16(26)15-27-22(19)31-32-24;23-18-4-2-1-3-16(18)21-25-15(13-30-7-9-31-10-8-30)12-20(26-21)27-22-17-11-14(24)5-6-19(17)28-29-22;20-19(21,22)13-6-2-1-4-10(13)16-24-14-9-29-8-12(14)17(25-16)26-18-11-5-3-7-23-15(11)27-28-18;19-13-6-2-1-4-10(13)16-21-14-9-26-8-12(14)17(22-16)23-18-11-5-3-7-20-15(11)24-25-18;1-10-8-13(17-14-9-11(2)19-20-14)18-15(16-10)12-6-4-3-5-7-12/h3-6,13-15H,2,7-12H2,1H3,(H2,27,28,29,30,31,32);1-6,11-12H,7-10,13H2,(H2,25,26,27,28,29);1-7H,8-9H2,(H2,23,24,25,26,27,28);1-7H,8-9H2,(H2,20,21,22,23,24,25);8-9,12H,3-7H2,1-2H3,(H2,16,17,18,19,20).

What are the key properties of N-[2-(2-chlorophenyl)-6-[2-(4-ethylpiperazin-1-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-(2-chlorophenyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine;N-[2-(2-chlorophenyl)-6-(thiomorpholin-4-ylmethyl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;2-cyclohexyl-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?

N-[2-(2-chlorophenyl)-6-[2-(4-ethylpiperazin-1-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-(2-chlorophenyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine;N-[2-(2-chlorophenyl)-6-(thiomorpholin-4-ylmethyl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;2-cyclohexyl-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine has a molecular weight of 2002.59 g/mol, XLogP of 22.33, 21 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-chlorophenyl)-6-[2-(4-ethylpiperazin-1-yl)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine;2-(2-chlorophenyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine;N-[2-(2-chlorophenyl)-6-(thiomorpholin-4-ylmethyl)pyrimidin-4-yl]-5-fluoro-1H-indazol-3-amine;2-cyclohexyl-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159792741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).