3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one

C22H18N6O2 — CID 123752001

IUPAC3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one
SMILES[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H18N6O2/c1-13(26-20-16(24-2)12-25-22(23)27-20)17-11-14-7-6-10-18(29)19(14)21(30)28(17)15-8-4-3-5-9-15/h3-13,29H,1H3,(H3,23,25,26,27)/t13-/m0/s1
InChIKeyNDNALTLQJQMBPF-ZDUSSCGKSA-N
MW398.43 g/mol
LogP3.79
Rot. Bonds4

About 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one (PubChem CID 123752001) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one
PubChem CID123752001
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one
SMILES[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H18N6O2/c1-13(26-20-16(24-2)12-25-22(23)27-20)17-11-14-7-6-10-18(29)19(14)21(30)28(17)15-8-4-3-5-9-15/h3-13,29H,1H3,(H3,23,25,26,27)/t13-/m0/s1
InChIKeyNDNALTLQJQMBPF-ZDUSSCGKSA-N
XLogP3.79
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one
CID 140786753
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
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(3-ethylphenyl)-2-phenylisoquinolin-1-one
CID 146911121
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-[5-(dimethylamino)-3-pyridinyl]-2-phenylisoquinolin-1-one
CID 123343375
N-[4-[3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide
CID 123563655
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-ethyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 159196252
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)isoquinolin-1-one
CID 161449961
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(4-fluoro-3-methoxyphenyl)isoquinolin-1-one
CID 123180771
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(1,2-oxazol-4-yl)-2-phenylisoquinolin-1-one;1,2-oxazol-4-ylboronic acid
CID 158705345
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-chloro-2-(1,3-thiazol-4-yl)isoquinolin-1-one
CID 123287350
3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-pyridazin-4-ylisoquinolin-1-one
CID 162206066
3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide
CID 157374645

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one (CID 123752001) is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one is [C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(O)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one?
The InChIKey is NDNALTLQJQMBPF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-13(26-20-16(24-2)12-25-22(23)27-20)17-11-14-7-6-10-18(29)19(14)21(30)28(17)15-8-4-3-5-9-15/h3-13,29H,1H3,(H3,23,25,26,27)/t13-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one?
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one has a molecular weight of 398.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one is sourced from PubChem (CID 123752001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).