3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C26H25N7O — CID 153496332

IUPAC3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILES[C-]#[N+]c1c(N)nc(N)nc1N[C@H](c1cc2cccc(C)c2c(=O)n1-c1ccccc1C)C1CC1
InChIInChI=1S/C26H25N7O/c1-14-7-4-5-10-18(14)33-19(13-17-9-6-8-15(2)20(17)25(33)34)21(16-11-12-16)30-24-22(29-3)23(27)31-26(28)32-24/h4-10,13,16,21H,11-12H2,1-2H3,(H5,27,28,30,31,32)/t21-/m0/s1
InChIKeyUUXDFELKOSNRHV-NRFANRHFSA-N
MW451.53 g/mol
LogP4.68
Rot. Bonds5

About 3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 153496332) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID153496332
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILES[C-]#[N+]c1c(N)nc(N)nc1N[C@H](c1cc2cccc(C)c2c(=O)n1-c1ccccc1C)C1CC1
InChIInChI=1S/C26H25N7O/c1-14-7-4-5-10-18(14)33-19(13-17-9-6-8-15(2)20(17)25(33)34)21(16-11-12-16)30-24-22(29-3)23(27)31-26(28)32-24/h4-10,13,16,21H,11-12H2,1-2H3,(H5,27,28,30,31,32)/t21-/m0/s1
InChIKeyUUXDFELKOSNRHV-NRFANRHFSA-N
XLogP4.68
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one with MolForge

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Related Compounds

8-chloro-3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-2-(3-fluorophenyl)isoquinolin-1-one;3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-(3-fluorophenyl)isoquinolin-1-one;3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenylisoquinolin-1-one;3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 157276610
8-methyl-2-(2-methylphenyl)-3-propan-2-ylisoquinolin-1-one
CID 123206639
2-amino-4-[[(1S)-1-[2-(2-iodophenyl)-8-methyl-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile
CID 137476699
2-amino-4-[[(1S)-1-[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile
CID 137476621
2,4-diamino-6-[[(S)-[3-(3-cyano-5-fluorophenyl)-5-methyl-4-oxoquinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
CID 118677572
2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78051639
8-methyl-2-(2-methylphenyl)-1-oxoisoquinoline-3-carboxylic acid
CID 150799179
2,4-diamino-6-[[(S)-cyclopropyl-[3-(2-fluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
CID 118677574
3-ethyl-8-methyl-2-phenylisoquinolin-1-one;2,4,6-triaminopyrimidine-5-carbonitrile
CID 142525336
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-hydroxy-2-phenylisoquinolin-1-one
CID 123752001
3-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008979
3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 123260550

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 153496332) is 3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is [C-]#[N+]c1c(N)nc(N)nc1N[C@H](c1cc2cccc(C)c2c(=O)n1-c1ccccc1C)C1CC1.
What is the InChIKey of 3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is UUXDFELKOSNRHV-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25N7O/c1-14-7-4-5-10-18(14)33-19(13-17-9-6-8-15(2)20(17)25(33)34)21(16-11-12-16)30-24-22(29-3)23(27)31-26(28)32-24/h4-10,13,16,21H,11-12H2,1-2H3,(H5,27,28,30,31,32)/t21-/m0/s1.
What are the key properties of 3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 451.53 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-cyclopropyl-[(2,6-diamino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 153496332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).