2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile

C24H18N6O — CID 71505693

IUPAC2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC#Cc1cccc2cc([C@H](C)Nc3nc(N)ncc3C#N)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C24H18N6O/c1-3-16-8-7-9-17-12-20(15(2)28-22-18(13-25)14-27-24(26)29-22)30(23(31)21(16)17)19-10-5-4-6-11-19/h1,4-12,14-15H,2H3,(H3,26,27,28,29)/t15-/m0/s1
InChIKeyIVGCRCFKBPTBRJ-HNNXBMFYSA-N
MW406.45 g/mol
LogP3.39
Rot. Bonds4

About 2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile

2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71505693) has the molecular formula C24H18N6O and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID71505693
Molecular FormulaC24H18N6O
Molecular Weight406.45 g/mol
Exact Mass406.15
IUPAC Name2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC#Cc1cccc2cc([C@H](C)Nc3nc(N)ncc3C#N)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C24H18N6O/c1-3-16-8-7-9-17-12-20(15(2)28-22-18(13-25)14-27-24(26)29-22)30(23(31)21(16)17)19-10-5-4-6-11-19/h1,4-12,14-15H,2H3,(H3,26,27,28,29)/t15-/m0/s1
InChIKeyIVGCRCFKBPTBRJ-HNNXBMFYSA-N
XLogP3.39
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

2-amino-4-[1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 78047176
2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047066
2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
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2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047199
2-amino-4-[[(1S)-1-[8-(3-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71275968
2-amino-4-[[(1S)-1-(1-oxo-2-phenyl-8-pyridazin-4-ylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71275980
2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047056
2-amino-4-[[(1S)-1-[1-oxo-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71275977
2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71276040
3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide
CID 78047126
2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78051639
2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118687424

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 71505693) is 2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is C#Cc1cccc2cc([C@H](C)Nc3nc(N)ncc3C#N)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is IVGCRCFKBPTBRJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H18N6O/c1-3-16-8-7-9-17-12-20(15(2)28-22-18(13-25)14-27-24(26)29-22)30(23(31)21(16)17)19-10-5-4-6-11-19/h1,4-12,14-15H,2H3,(H3,26,27,28,29)/t15-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 406.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71505693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).