3-[(1S)-1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-methylpyrido[3,2-d]pyrimidin-4-yl)propan-2-yl]-2-phenyl-8-pyrimidin-5-ylisoquinolin-1-one

C121H100N26O7 — CID 157250602

IUPAC3-[(1S)-1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-methylpyrido[3,2-d]pyrimidin-4-yl)propan-2-yl]-2-phenyl-8-pyrimidin-5-ylisoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc([C@H](C)Nc4nc(OC)nc5cccnc45)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(-c2cccc3cc([C@H](C)Nc4ncnc5cccnc45)n(-c4cccc(C)c4)c(=O)c23)cn1.Cc1cncc(-c2cccc3cc([C@H](C)Nc4nc(C)nc5cccnc45)n(-c4ccccc4)c(=O)c23)c1.Cc1nc(C[C@@H](C)c2cc3cccc(-c4cncnc4)c3c(=O)n2-c2ccccc2)c2ncccc2n1
InChIInChI=1S/C31H26N6O.C30H25N7O3.C30H25N7O2.C30H24N6O/c1-19-15-23(18-32-17-19)25-12-7-9-22-16-27(37(31(38)28(22)25)24-10-5-4-6-11-24)20(2)34-30-29-26(13-8-14-33-29)35-21(3)36-30;1-18(34-27-26-23(13-8-14-31-26)35-30(36-27)40-3)24-15-19-9-7-12-22(20-16-32-29(39-2)33-17-20)25(19)28(38)37(24)21-10-5-4-6-11-21;1-18-7-4-9-22(13-18)37-25(19(2)36-28-27-24(34-17-35-28)11-6-12-31-27)14-20-8-5-10-23(26(20)29(37)38)21-15-32-30(39-3)33-16-21;1-19(14-26-29-25(12-7-13-33-29)34-20(2)35-26)27-15-21-8-6-11-24(22-16-31-18-32-17-22)28(21)30(37)36(27)23-9-4-3-5-10-23/h4-18,20H,1-3H3,(H,34,35,36);4-18H,1-3H3,(H,34,35,36);4-17,19H,1-3H3,(H,34,35,36);3-13,15-19H,14H2,1-2H3/t20-;18-;2*19-/m0001/s1
InChIKeyAWHGWGLKSWBQMH-SEHMHSNPSA-N
MW2030.31 g/mol
LogP21.87
Rot. Bonds23

About 3-[(1S)-1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-methylpyrido[3,2-d]pyrimidin-4-yl)propan-2-yl]-2-phenyl-8-pyrimidin-5-ylisoquinolin-1-one

3-[(1S)-1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-methylpyrido[3,2-d]pyrimidin-4-yl)propan-2-yl]-2-phenyl-8-pyrimidin-5-ylisoquinolin-1-one (PubChem CID 157250602) has the molecular formula C121H100N26O7 and a molecular weight of 2030.31 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-methylpyrido[3,2-d]pyrimidin-4-yl)propan-2-yl]-2-phenyl-8-pyrimidin-5-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-methylpyrido[3,2-d]pyrimidin-4-yl)propan-2-yl]-2-phenyl-8-pyrimidin-5-ylisoquinolin-1-one
PubChem CID157250602
Molecular FormulaC121H100N26O7
Molecular Weight2030.31 g/mol
Exact Mass2028.83
IUPAC Name3-[(1S)-1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-methylpyrido[3,2-d]pyrimidin-4-yl)propan-2-yl]-2-phenyl-8-pyrimidin-5-ylisoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc([C@H](C)Nc4nc(OC)nc5cccnc45)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(-c2cccc3cc([C@H](C)Nc4ncnc5cccnc45)n(-c4cccc(C)c4)c(=O)c23)cn1.Cc1cncc(-c2cccc3cc([C@H](C)Nc4nc(C)nc5cccnc45)n(-c4ccccc4)c(=O)c23)c1.Cc1nc(C[C@@H](C)c2cc3cccc(-c4cncnc4)c3c(=O)n2-c2ccccc2)c2ncccc2n1
InChIInChI=1S/C31H26N6O.C30H25N7O3.C30H25N7O2.C30H24N6O/c1-19-15-23(18-32-17-19)25-12-7-9-22-16-27(37(31(38)28(22)25)24-10-5-4-6-11-24)20(2)34-30-29-26(13-8-14-33-29)35-21(3)36-30;1-18(34-27-26-23(13-8-14-31-26)35-30(36-27)40-3)24-15-19-9-7-12-22(20-16-32-29(39-2)33-17-20)25(19)28(38)37(24)21-10-5-4-6-11-21;1-18-7-4-9-22(13-18)37-25(19(2)36-28-27-24(34-17-35-28)11-6-12-31-27)14-20-8-5-10-23(26(20)29(37)38)21-15-32-30(39-3)33-16-21;1-19(14-26-29-25(12-7-13-33-29)34-20(2)35-26)27-15-21-8-6-11-24(22-16-31-18-32-17-22)28(21)30(37)36(27)23-9-4-3-5-10-23/h4-18,20H,1-3H3,(H,34,35,36);4-18H,1-3H3,(H,34,35,36);4-17,19H,1-3H3,(H,34,35,36);3-13,15-19H,14H2,1-2H3/t20-;18-;2*19-/m0001/s1
InChIKeyAWHGWGLKSWBQMH-SEHMHSNPSA-N
XLogP21.87
TPSA396.69 Ų
H-Bond Donors3
H-Bond Acceptors33
Rotatable Bonds23
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002030.31
LogP ≤ 521.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1033

Analyze 3-[(1S)-1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-methylpyrido[3,2-d]pyrimidin-4-yl)propan-2-yl]-2-phenyl-8-pyrimidin-5-ylisoquinolin-1-one with MolForge

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Related Compounds

US10370360, Example 22
CID 130364464
US10370360, Example 33
CID 130364465
US10370360, Example 15
CID 130364471
US10370360, Example 16
CID 130364473
US10370360, Example 29
CID 130364524
[3-(4-Anilinopyrido[3,2-d]pyrimidin-6-yl)phenyl]-piperazin-1-ylmethanone
CID 151609910
6-[5-Fluoro-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-3,4-dihydroisoquinolin-1-one
CID 168288432
4-[[2-(Dimethylamino)-1-[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869517
4-[[2-(Dimethylamino)-1-[3-[[2-(dimethylamino)pyridine-4-carbonyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869578
4-[[2-(Dimethylamino)-1-[3-[(5-pyrrolidin-1-ylpyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869580
US8653087, III-107
CID 68035776
US8653087, III-229
CID 68035949

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-methylpyrido[3,2-d]pyrimidin-4-yl)propan-2-yl]-2-phenyl-8-pyrimidin-5-ylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-methylpyrido[3,2-d]pyrimidin-4-yl)propan-2-yl]-2-phenyl-8-pyrimidin-5-ylisoquinolin-1-one (CID 157250602) is 3-[(1S)-1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-methylpyrido[3,2-d]pyrimidin-4-yl)propan-2-yl]-2-phenyl-8-pyrimidin-5-ylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-methylpyrido[3,2-d]pyrimidin-4-yl)propan-2-yl]-2-phenyl-8-pyrimidin-5-ylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-methylpyrido[3,2-d]pyrimidin-4-yl)propan-2-yl]-2-phenyl-8-pyrimidin-5-ylisoquinolin-1-one is COc1ncc(-c2cccc3cc([C@H](C)Nc4nc(OC)nc5cccnc45)n(-c4ccccc4)c(=O)c23)cn1.COc1ncc(-c2cccc3cc([C@H](C)Nc4ncnc5cccnc45)n(-c4cccc(C)c4)c(=O)c23)cn1.Cc1cncc(-c2cccc3cc([C@H](C)Nc4nc(C)nc5cccnc45)n(-c4ccccc4)c(=O)c23)c1.Cc1nc(C[C@@H](C)c2cc3cccc(-c4cncnc4)c3c(=O)n2-c2ccccc2)c2ncccc2n1.
What is the InChIKey of 3-[(1S)-1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-methylpyrido[3,2-d]pyrimidin-4-yl)propan-2-yl]-2-phenyl-8-pyrimidin-5-ylisoquinolin-1-one?
The InChIKey is AWHGWGLKSWBQMH-SEHMHSNPSA-N. The full InChI is InChI=1S/C31H26N6O.C30H25N7O3.C30H25N7O2.C30H24N6O/c1-19-15-23(18-32-17-19)25-12-7-9-22-16-27(37(31(38)28(22)25)24-10-5-4-6-11-24)20(2)34-30-29-26(13-8-14-33-29)35-21(3)36-30;1-18(34-27-26-23(13-8-14-31-26)35-30(36-27)40-3)24-15-19-9-7-12-22(20-16-32-29(39-2)33-17-20)25(19)28(38)37(24)21-10-5-4-6-11-21;1-18-7-4-9-22(13-18)37-25(19(2)36-28-27-24(34-17-35-28)11-6-12-31-27)14-20-8-5-10-23(26(20)29(37)38)21-15-32-30(39-3)33-16-21;1-19(14-26-29-25(12-7-13-33-29)34-20(2)35-26)27-15-21-8-6-11-24(22-16-31-18-32-17-22)28(21)30(37)36(27)23-9-4-3-5-10-23/h4-18,20H,1-3H3,(H,34,35,36);4-18H,1-3H3,(H,34,35,36);4-17,19H,1-3H3,(H,34,35,36);3-13,15-19H,14H2,1-2H3/t20-;18-;2*19-/m0001/s1.
What are the key properties of 3-[(1S)-1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-methylpyrido[3,2-d]pyrimidin-4-yl)propan-2-yl]-2-phenyl-8-pyrimidin-5-ylisoquinolin-1-one?
3-[(1S)-1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-methylpyrido[3,2-d]pyrimidin-4-yl)propan-2-yl]-2-phenyl-8-pyrimidin-5-ylisoquinolin-1-one has a molecular weight of 2030.31 g/mol, XLogP of 21.87, 23 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(2R)-1-(2-methylpyrido[3,2-d]pyrimidin-4-yl)propan-2-yl]-2-phenyl-8-pyrimidin-5-ylisoquinolin-1-one is sourced from PubChem (CID 157250602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).