2-(2-chlorophenyl)-N-(1H-pyrrolo[2,3-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;1-[4-[(5-fluoro-1H-indazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine

C98H86Cl2F8N28OS3 — CID 157240825

About 2-(2-chlorophenyl)-N-(1H-pyrrolo[2,3-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;1-[4-[(5-fluoro-1H-indazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine

2-(2-chlorophenyl)-N-(1H-pyrrolo[2,3-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;1-[4-[(5-fluoro-1H-indazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine (PubChem CID 157240825) has the molecular formula C98H86Cl2F8N28OS3 and a molecular weight of 1991.05 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-(1H-pyrrolo[2,3-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;1-[4-[(5-fluoro-1H-indazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;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: 2-(2-chlorophenyl)-N-(1H-pyrrolo[2,3-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;1-[4-[(5-fluoro-1H-indazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
• PubChem CID: 157240825
• Molecular Formula: C98H86Cl2F8N28OS3
• Molecular Weight: 1991.05 g/mol
• Exact Mass: 1988.60
• IUPAC Name: 2-(2-chlorophenyl)-N-(1H-pyrrolo[2,3-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;1-[4-[(5-fluoro-1H-indazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
• SMILES: CC(=O)N1CCc2c(nc(-c3ccccc3C(F)(F)F)nc2Nc2n[nH]c3ccc(F)cc23)C1.Cc1cc(Nc2cc(C)[nH]n2)nc(C2CCCCC2)n1.Clc1ccccc1-c1nc2c(c(Nc3c[nH]c4ncccc34)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/C23H18F4N6O.C22H20ClFN6S.C19H14ClN5S.C19H13F3N6S.C15H21N5/c1-12(34)33-9-8-15-19(11-33)28-20(14-4-2-3-5-17(14)23(25,26)27)29-21(15)30-22-16-10-13(24)6-7-18(16)31-32-22;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;20-14-6-2-1-4-11(14)18-24-16-10-26-9-13(16)19(25-18)23-15-8-22-17-12(15)5-3-7-21-17;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;1-10-8-13(17-14-9-11(2)19-20-14)18-15(16-10)12-6-4-3-5-7-12/h2-7,10H,8-9,11H2,1H3,(H2,28,29,30,31,32);1-6,11-12H,7-10,13H2,(H2,25,26,27,28,29);1-8H,9-10H2,(H,21,22)(H,23,24,25);1-7H,8-9H2,(H2,23,24,25,26,27,28);8-9,12H,3-7H2,1-2H3,(H2,16,17,18,19,20)
• InChIKey: AVEQMDABHPEJCA-UHFFFAOYSA-N
• XLogP: 23.63
• TPSA: 368.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1991.05
LogP ≤ 5	23.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-(1H-pyrrolo[2,3-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;1-[4-[(5-fluoro-1H-indazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;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 2-(2-chlorophenyl)-N-(1H-pyrrolo[2,3-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;1-[4-[(5-fluoro-1H-indazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine (CID 157240825) is 2-(2-chlorophenyl)-N-(1H-pyrrolo[2,3-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;1-[4-[(5-fluoro-1H-indazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;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 2-(2-chlorophenyl)-N-(1H-pyrrolo[2,3-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;1-[4-[(5-fluoro-1H-indazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;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 2-(2-chlorophenyl)-N-(1H-pyrrolo[2,3-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;1-[4-[(5-fluoro-1H-indazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine is CC(=O)N1CCc2c(nc(-c3ccccc3C(F)(F)F)nc2Nc2n[nH]c3ccc(F)cc23)C1.Cc1cc(Nc2cc(C)[nH]n2)nc(C2CCCCC2)n1.Clc1ccccc1-c1nc2c(c(Nc3c[nH]c4ncccc34)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 2-(2-chlorophenyl)-N-(1H-pyrrolo[2,3-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;1-[4-[(5-fluoro-1H-indazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;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 AVEQMDABHPEJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N6O.C22H20ClFN6S.C19H14ClN5S.C19H13F3N6S.C15H21N5/c1-12(34)33-9-8-15-19(11-33)28-20(14-4-2-3-5-17(14)23(25,26)27)29-21(15)30-22-16-10-13(24)6-7-18(16)31-32-22;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;20-14-6-2-1-4-11(14)18-24-16-10-26-9-13(16)19(25-18)23-15-8-22-17-12(15)5-3-7-21-17;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;1-10-8-13(17-14-9-11(2)19-20-14)18-15(16-10)12-6-4-3-5-7-12/h2-7,10H,8-9,11H2,1H3,(H2,28,29,30,31,32);1-6,11-12H,7-10,13H2,(H2,25,26,27,28,29);1-8H,9-10H2,(H,21,22)(H,23,24,25);1-7H,8-9H2,(H2,23,24,25,26,27,28);8-9,12H,3-7H2,1-2H3,(H2,16,17,18,19,20).

What are the key properties of 2-(2-chlorophenyl)-N-(1H-pyrrolo[2,3-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;1-[4-[(5-fluoro-1H-indazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-[2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?

2-(2-chlorophenyl)-N-(1H-pyrrolo[2,3-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;1-[4-[(5-fluoro-1H-indazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;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 1991.05 g/mol, XLogP of 23.63, 17 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-N-(1H-pyrrolo[2,3-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;1-[4-[(5-fluoro-1H-indazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone;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 157240825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).