3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one

C108H96N30O5 — CID 157144713

IUPAC3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCC(=O)c1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3-c3ccccc3)c12.C[C@H](Nc1nc(N)nc2nc[nH]c12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.Cc1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3-c3ccccc3)c12.Cc1ncnc(N[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C29H25N7O2.C28H25N7O.C26H23N9O.C25H23N7O/c1-17(34-28-26-23(18(2)37)14-30-27(26)31-16-32-28)24-12-19-8-7-11-22(20-13-33-35(3)15-20)25(19)29(38)36(24)21-9-5-4-6-10-21;1-17-13-29-26-24(17)27(31-16-30-26)33-18(2)23-12-19-8-7-11-22(20-14-32-34(3)15-20)25(19)28(36)35(23)21-9-5-4-6-10-21;1-15(31-24-22-23(29-14-28-22)32-26(27)33-24)20-11-16-7-6-10-19(17-12-30-34(2)13-17)21(16)25(36)35(20)18-8-4-3-5-9-18;1-16(29-25-27-15-26-17(2)30-25)22-12-18-8-7-11-21(19-13-28-31(3)14-19)23(18)24(33)32(22)20-9-5-4-6-10-20/h4-17H,1-3H3,(H2,30,31,32,34);4-16,18H,1-3H3,(H2,29,30,31,33);3-15H,1-2H3,(H4,27,28,29,31,32,33);4-16H,1-3H3,(H,26,27,29,30)/t17-;18-;15-;16-/m0000/s1
InChIKeyAKOQCKFRNIVJMB-SNZJXDSVSA-N
MW1894.16 g/mol
LogP18.05
Rot. Bonds21

About 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one

3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 157144713) has the molecular formula C108H96N30O5 and a molecular weight of 1894.16 g/mol. Its IUPAC name is 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID157144713
Molecular FormulaC108H96N30O5
Molecular Weight1894.16 g/mol
Exact Mass1892.82
IUPAC Name3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCC(=O)c1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3-c3ccccc3)c12.C[C@H](Nc1nc(N)nc2nc[nH]c12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.Cc1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3-c3ccccc3)c12.Cc1ncnc(N[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C29H25N7O2.C28H25N7O.C26H23N9O.C25H23N7O/c1-17(34-28-26-23(18(2)37)14-30-27(26)31-16-32-28)24-12-19-8-7-11-22(20-13-33-35(3)15-20)25(19)29(38)36(24)21-9-5-4-6-10-21;1-17-13-29-26-24(17)27(31-16-30-26)33-18(2)23-12-19-8-7-11-22(20-14-32-34(3)15-20)25(19)28(36)35(23)21-9-5-4-6-10-21;1-15(31-24-22-23(29-14-28-22)32-26(27)33-24)20-11-16-7-6-10-19(17-12-30-34(2)13-17)21(16)25(36)35(20)18-8-4-3-5-9-18;1-16(29-25-27-15-26-17(2)30-25)22-12-18-8-7-11-21(19-13-28-31(3)14-19)23(18)24(33)32(22)20-9-5-4-6-10-20/h4-17H,1-3H3,(H2,30,31,32,34);4-16,18H,1-3H3,(H2,29,30,31,33);3-15H,1-2H3,(H4,27,28,29,31,32,33);4-16H,1-3H3,(H,26,27,29,30)/t17-;18-;15-;16-/m0000/s1
InChIKeyAKOQCKFRNIVJMB-SNZJXDSVSA-N
XLogP18.05
TPSA426.76 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds21
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001894.16
LogP ≤ 518.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Analyze 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

CID 155599193
CID 155599193
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155599189
N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155599192
N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155599246
PROTAC CDK2/9 Degrader-1
CID 145925673
N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155599165
4-[6-[4-[[4-[6-[(6-Acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]hexyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155515222
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-pyrazolo[4,5-b]pyridin-1-ylacetamide
CID 90683611
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 90683906
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 90683959
N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 137038682
N-[5-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
CID 138491255

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one (CID 157144713) is 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one is CC(=O)c1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3-c3ccccc3)c12.C[C@H](Nc1nc(N)nc2nc[nH]c12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.Cc1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3-c3ccccc3)c12.Cc1ncnc(N[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2-c2ccccc2)n1.
What is the InChIKey of 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is AKOQCKFRNIVJMB-SNZJXDSVSA-N. The full InChI is InChI=1S/C29H25N7O2.C28H25N7O.C26H23N9O.C25H23N7O/c1-17(34-28-26-23(18(2)37)14-30-27(26)31-16-32-28)24-12-19-8-7-11-22(20-13-33-35(3)15-20)25(19)29(38)36(24)21-9-5-4-6-10-21;1-17-13-29-26-24(17)27(31-16-30-26)33-18(2)23-12-19-8-7-11-22(20-14-32-34(3)15-20)25(19)28(36)35(23)21-9-5-4-6-10-21;1-15(31-24-22-23(29-14-28-22)32-26(27)33-24)20-11-16-7-6-10-19(17-12-30-34(2)13-17)21(16)25(36)35(20)18-8-4-3-5-9-18;1-16(29-25-27-15-26-17(2)30-25)22-12-18-8-7-11-21(19-13-28-31(3)14-19)23(18)24(33)32(22)20-9-5-4-6-10-20/h4-17H,1-3H3,(H2,30,31,32,34);4-16,18H,1-3H3,(H2,29,30,31,33);3-15H,1-2H3,(H4,27,28,29,31,32,33);4-16H,1-3H3,(H,26,27,29,30)/t17-;18-;15-;16-/m0000/s1.
What are the key properties of 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 1894.16 g/mol, XLogP of 18.05, 21 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(4-methyl-1,3,5-triazin-2-yl)amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 157144713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).