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

C28H23N7O2 — CID 71276040

IUPAC2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)nc1
InChIInChI=1S/C28H23N7O2/c1-17(33-26-19(14-29)15-32-28(30)34-26)24-13-18-7-6-10-22(23-12-11-21(37-2)16-31-23)25(18)27(36)35(24)20-8-4-3-5-9-20/h3-13,15-17H,1-2H3,(H3,30,32,33,34)/t17-/m0/s1
InChIKeyPQPXRBVZPJDHGP-KRWDZBQOSA-N
MW489.54 g/mol
LogP4.48
Rot. Bonds6

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

2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71276040) has the molecular formula C28H23N7O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID71276040
Molecular FormulaC28H23N7O2
Molecular Weight489.54 g/mol
Exact Mass489.19
IUPAC Name2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)nc1
InChIInChI=1S/C28H23N7O2/c1-17(33-26-19(14-29)15-32-28(30)34-26)24-13-18-7-6-10-22(23-12-11-21(37-2)16-31-23)25(18)27(36)35(24)20-8-4-3-5-9-20/h3-13,15-17H,1-2H3,(H3,30,32,33,34)/t17-/m0/s1
InChIKeyPQPXRBVZPJDHGP-KRWDZBQOSA-N
XLogP4.48
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

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CID 78047066
2-amino-4-[[(1S)-1-[8-(2-methoxypyridin-1-ium-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]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
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2-amino-4-[[(1S)-1-[8-(3-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
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2-amino-4-[[(1S)-1-(1-oxo-2-phenyl-8-pyridazin-4-ylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
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CID 71505693
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-[1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 78047176
3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide
CID 78047126
2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118494025
2-amino-4-[1-[4-hydroxy-5-(5-methoxy-2-pyridinyl)-3-phenylnaphthalen-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 123461941

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 71276040) is 2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is COc1ccc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)nc1.
What is the InChIKey of 2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is PQPXRBVZPJDHGP-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H23N7O2/c1-17(33-26-19(14-29)15-32-28(30)34-26)24-13-18-7-6-10-22(23-12-11-21(37-2)16-31-23)25(18)27(36)35(24)20-8-4-3-5-9-20/h3-13,15-17H,1-2H3,(H3,30,32,33,34)/t17-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 489.54 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71276040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).