3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one

C24H22N8O — CID 123158782

IUPAC3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one
SMILES[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)nc3)c2c(=O)n1C1CC1
InChIInChI=1S/C24H22N8O/c1-13(30-22-19(26-3)12-29-24(25)31-22)20-9-15-5-4-6-18(16-10-27-14(2)28-11-16)21(15)23(33)32(20)17-7-8-17/h4-6,9-13,17H,7-8H2,1-2H3,(H3,25,29,30,31)/t13-/m0/s1
InChIKeyFAKOOJKEOTVAPH-ZDUSSCGKSA-N
MW438.50 g/mol
LogP4.20
Rot. Bonds5

About 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one (PubChem CID 123158782) has the molecular formula C24H22N8O and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one
PubChem CID123158782
Molecular FormulaC24H22N8O
Molecular Weight438.50 g/mol
Exact Mass438.19
IUPAC Name3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one
SMILES[C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)nc3)c2c(=O)n1C1CC1
InChIInChI=1S/C24H22N8O/c1-13(30-22-19(26-3)12-29-24(25)31-22)20-9-15-5-4-6-18(16-10-27-14(2)28-11-16)21(15)23(33)32(20)17-7-8-17/h4-6,9-13,17H,7-8H2,1-2H3,(H3,25,29,30,31)/t13-/m0/s1
InChIKeyFAKOOJKEOTVAPH-ZDUSSCGKSA-N
XLogP4.20
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one
CID 123509764
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one
CID 123180340
2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(6-methoxy-3-pyridinyl)isoquinolin-1-one;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one
CID 159233535
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-[3-(methylamino)phenyl]-2-phenylisoquinolin-1-one
CID 140786753
2-amino-4-[1-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047180
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-(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-[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-hydroxy-2-phenylisoquinolin-1-one
CID 123752001
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-ethyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 159196252

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one (CID 123158782) is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one is [C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cnc(C)nc3)c2c(=O)n1C1CC1.
What is the InChIKey of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one?
The InChIKey is FAKOOJKEOTVAPH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H22N8O/c1-13(30-22-19(26-3)12-29-24(25)31-22)20-9-15-5-4-6-18(16-10-27-14(2)28-11-16)21(15)23(33)32(20)17-7-8-17/h4-6,9-13,17H,7-8H2,1-2H3,(H3,25,29,30,31)/t13-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one?
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one has a molecular weight of 438.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one is sourced from PubChem (CID 123158782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).