3-[(1S)-1-[[5-(ethylideneamino)-6-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one

C30H28N6O2 — CID 144514913

IUPAC3-[(1S)-1-[[5-(ethylideneamino)-6-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one
SMILESC/C=N/c1c(C)ncnc1N[C@@H](C)c1cc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H28N6O2/c1-5-31-28-20(3)32-18-33-29(28)34-19(2)25-16-21-10-9-13-24(22-14-15-26(37)35(4)17-22)27(21)30(38)36(25)23-11-7-6-8-12-23/h5-19H,1-4H3,(H,32,33,34)/b31-5+/t19-/m0/s1
InChIKeyZANITCPZYZLFHK-DGEHXMEZSA-N
MW504.59 g/mol
LogP5.35
Rot. Bonds6

About 3-[(1S)-1-[[5-(ethylideneamino)-6-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one

3-[(1S)-1-[[5-(ethylideneamino)-6-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 144514913) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 3-[(1S)-1-[[5-(ethylideneamino)-6-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[[5-(ethylideneamino)-6-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one
PubChem CID144514913
Molecular FormulaC30H28N6O2
Molecular Weight504.59 g/mol
Exact Mass504.23
IUPAC Name3-[(1S)-1-[[5-(ethylideneamino)-6-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one
SMILESC/C=N/c1c(C)ncnc1N[C@@H](C)c1cc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H28N6O2/c1-5-31-28-20(3)32-18-33-29(28)34-19(2)25-16-21-10-9-13-24(22-14-15-26(37)35(4)17-22)27(21)30(38)36(25)23-11-7-6-8-12-23/h5-19H,1-4H3,(H,32,33,34)/b31-5+/t19-/m0/s1
InChIKeyZANITCPZYZLFHK-DGEHXMEZSA-N
XLogP5.35
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 71232799
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615533
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615563
3-[1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 144543755
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one
CID 123920820
2-phenyl-8-pyridin-4-yl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043962
8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615541
3-[(1S)-1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 89426848
3-[(1R)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 54673397
8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044005
4-[1-oxo-3-[(1S)-1-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-8-yl]benzamide
CID 155756874
3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 87075371

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[5-(ethylideneamino)-6-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[[5-(ethylideneamino)-6-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one (CID 144514913) is 3-[(1S)-1-[[5-(ethylideneamino)-6-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[[5-(ethylideneamino)-6-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[[5-(ethylideneamino)-6-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one is C/C=N/c1c(C)ncnc1N[C@@H](C)c1cc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[[5-(ethylideneamino)-6-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one?
The InChIKey is ZANITCPZYZLFHK-DGEHXMEZSA-N. The full InChI is InChI=1S/C30H28N6O2/c1-5-31-28-20(3)32-18-33-29(28)34-19(2)25-16-21-10-9-13-24(22-14-15-26(37)35(4)17-22)27(21)30(38)36(25)23-11-7-6-8-12-23/h5-19H,1-4H3,(H,32,33,34)/b31-5+/t19-/m0/s1.
What are the key properties of 3-[(1S)-1-[[5-(ethylideneamino)-6-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one?
3-[(1S)-1-[[5-(ethylideneamino)-6-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 504.59 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[[5-(ethylideneamino)-6-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144514913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).