3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-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-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one

C106H100F5N25O4 — CID 159753662

IUPAC3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-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-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one
SMILESC[C@H](Cc1nc(N)ncc1C(C)(F)F)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.Cc1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3-c3ccccc3)c12.Cc1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3C3CC3)c12.Cc1ncc(C(F)(F)F)c(C[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C28H24F3N5O.C28H25N7O.C25H26F2N6O.C25H25N7O/c1-17(12-24-23(28(29,30)31)15-32-18(2)34-24)25-13-19-8-7-11-22(20-14-33-35(3)16-20)26(19)27(37)36(25)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;1-14(9-20-19(25(2,26)27)12-29-24(28)31-20)21-10-15-5-4-6-18(16-11-30-32(3)13-16)22(15)23(34)33(21)17-7-8-17;1-14-10-26-23-21(14)24(28-13-27-23)30-15(2)20-9-16-5-4-6-19(17-11-29-31(3)12-17)22(16)25(33)32(20)18-7-8-18/h4-11,13-17H,12H2,1-3H3;4-16,18H,1-3H3,(H2,29,30,31,33);4-6,10-14,17H,7-9H2,1-3H3,(H2,28,29,31);4-6,9-13,15,18H,7-8H2,1-3H3,(H2,26,27,28,30)/t17-;18-;14-;15-/m1010/s1
InChIKeyNDYZVURWQOGQKG-RMSDKPCFSA-N
MW1883.13 g/mol
LogP20.06
Rot. Bonds21

About 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-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-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one

3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-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-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one (PubChem CID 159753662) has the molecular formula C106H100F5N25O4 and a molecular weight of 1883.13 g/mol. Its IUPAC name is 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-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-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-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-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one
PubChem CID159753662
Molecular FormulaC106H100F5N25O4
Molecular Weight1883.13 g/mol
Exact Mass1881.83
IUPAC Name3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-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-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one
SMILESC[C@H](Cc1nc(N)ncc1C(C)(F)F)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.Cc1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3-c3ccccc3)c12.Cc1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3C3CC3)c12.Cc1ncc(C(F)(F)F)c(C[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C28H24F3N5O.C28H25N7O.C25H26F2N6O.C25H25N7O/c1-17(12-24-23(28(29,30)31)15-32-18(2)34-24)25-13-19-8-7-11-22(20-14-33-35(3)16-20)26(19)27(37)36(25)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;1-14(9-20-19(25(2,26)27)12-29-24(28)31-20)21-10-15-5-4-6-18(16-11-30-32(3)13-16)22(15)23(34)33(21)17-7-8-17;1-14-10-26-23-21(14)24(28-13-27-23)30-15(2)20-9-16-5-4-6-19(17-11-29-31(3)12-17)22(16)25(33)32(20)18-7-8-18/h4-11,13-17H,12H2,1-3H3;4-16,18H,1-3H3,(H2,29,30,31,33);4-6,10-14,17H,7-9H2,1-3H3,(H2,28,29,31);4-6,9-13,15,18H,7-8H2,1-3H3,(H2,26,27,28,30)/t17-;18-;14-;15-/m1010/s1
InChIKeyNDYZVURWQOGQKG-RMSDKPCFSA-N
XLogP20.06
TPSA344.06 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds21
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001883.13
LogP ≤ 520.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Analyze 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-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-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

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
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US11053253, Cmp No. T-258
CID 161924684
US12473304, Example 284
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US12473304, Example 285
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CID 156829423
3-N-[[4-(cyclohexylamino)-1,6-diethylpyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
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(3-fluoro-4-isoquinolin-6-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
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(3-fluoro-4-isoquinolin-8-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
CID 71205904
(3-fluoro-4-isoquinolin-5-ylphenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
CID 71205950

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-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-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-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-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one (CID 159753662) is 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-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-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-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-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-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-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one is C[C@H](Cc1nc(N)ncc1C(C)(F)F)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.Cc1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3-c3ccccc3)c12.Cc1c[nH]c2ncnc(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3C3CC3)c12.Cc1ncc(C(F)(F)F)c(C[C@@H](C)c2cc3cccc(-c4cnn(C)c4)c3c(=O)n2-c2ccccc2)n1.
What is the InChIKey of 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-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-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one?
The InChIKey is NDYZVURWQOGQKG-RMSDKPCFSA-N. The full InChI is InChI=1S/C28H24F3N5O.C28H25N7O.C25H26F2N6O.C25H25N7O/c1-17(12-24-23(28(29,30)31)15-32-18(2)34-24)25-13-19-8-7-11-22(20-14-33-35(3)16-20)26(19)27(37)36(25)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;1-14(9-20-19(25(2,26)27)12-29-24(28)31-20)21-10-15-5-4-6-18(16-11-30-32(3)13-16)22(15)23(34)33(21)17-7-8-17;1-14-10-26-23-21(14)24(28-13-27-23)30-15(2)20-9-16-5-4-6-19(17-11-29-31(3)12-17)22(16)25(33)32(20)18-7-8-18/h4-11,13-17H,12H2,1-3H3;4-16,18H,1-3H3,(H2,29,30,31,33);4-6,10-14,17H,7-9H2,1-3H3,(H2,28,29,31);4-6,9-13,15,18H,7-8H2,1-3H3,(H2,26,27,28,30)/t17-;18-;14-;15-/m1010/s1.
What are the key properties of 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-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-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one?
3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-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-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one has a molecular weight of 1883.13 g/mol, XLogP of 20.06, 21 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-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-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 159753662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).