3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one

C106H92Cl2N28O4S — CID 162145825

About 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one

3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one (PubChem CID 162145825) has the molecular formula C106H92Cl2N28O4S and a molecular weight of 1925.07 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one
• PubChem CID: 162145825
• Molecular Formula: C106H92Cl2N28O4S
• Molecular Weight: 1925.07 g/mol
• Exact Mass: 1922.70
• IUPAC Name: 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one
• SMILES: C[C@H](Nc1nc(Cl)nc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)nc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCN1CCCC1.C[C@H](Nc1ncnc2cccnc12)c1cc2scc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H22ClN7O.C28H24N8O.C26H21N7OS.C24H25ClN6O/c2*1-17(32-26-25-22(12-7-13-30-25)33-28(29)34-26)23-14-18-8-6-11-21(19-15-31-35(2)16-19)24(18)27(37)36(23)20-9-4-3-5-10-20;1-16(31-25-24-20(28-15-29-25)9-6-10-27-24)21-11-22-23(19(14-35-22)17-12-30-32(2)13-17)26(34)33(21)18-7-4-3-5-8-18;1-16(29-23-22-19(27-15-28-23)8-5-9-26-22)20-14-17-6-4-7-18(25)21(17)24(32)31(20)13-12-30-10-2-3-11-30/h3-17H,1-2H3,(H,32,33,34);3-17H,1-2H3,(H3,29,32,33,34);3-16H,1-2H3,(H,28,29,31);4-9,14-16H,2-3,10-13H2,1H3,(H,27,28,29)/t2*17-;2*16-/m0000/s1
• InChIKey: ZKNSFKKUYTXCQR-QBTDIDORSA-N
• XLogP: 19.27
• TPSA: 373.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1925.07
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one?

The IUPAC name of 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one (CID 162145825) is 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one.

What is the SMILES notation for 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one?

The canonical SMILES for 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one is C[C@H](Nc1nc(Cl)nc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)nc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCN1CCCC1.C[C@H](Nc1ncnc2cccnc12)c1cc2scc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one?

The InChIKey is ZKNSFKKUYTXCQR-QBTDIDORSA-N. The full InChI is InChI=1S/C28H22ClN7O.C28H24N8O.C26H21N7OS.C24H25ClN6O/c2*1-17(32-26-25-22(12-7-13-30-25)33-28(29)34-26)23-14-18-8-6-11-21(19-15-31-35(2)16-19)24(18)27(37)36(23)20-9-4-3-5-10-20;1-16(31-25-24-20(28-15-29-25)9-6-10-27-24)21-11-22-23(19(14-35-22)17-12-30-32(2)13-17)26(34)33(21)18-7-4-3-5-8-18;1-16(29-23-22-19(27-15-28-23)8-5-9-26-22)20-14-17-6-4-7-18(25)21(17)24(32)31(20)13-12-30-10-2-3-11-30/h3-17H,1-2H3,(H,32,33,34);3-17H,1-2H3,(H3,29,32,33,34);3-16H,1-2H3,(H,28,29,31);4-9,14-16H,2-3,10-13H2,1H3,(H,27,28,29)/t2*17-;2*16-/m0000/s1.

What are the key properties of 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one?

3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one has a molecular weight of 1925.07 g/mol, XLogP of 19.27, 21 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;3-(1-methylpyrazol-4-yl)-5-phenyl-6-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 162145825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).