2-amino-4-[1-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

C25H23N7O2 — CID 78047180

IUPAC2-amino-4-[1-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1cncc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C#N)n(C4CC4)c(=O)c23)c1
InChIInChI=1S/C25H23N7O2/c1-14(30-23-17(10-26)12-29-25(27)31-23)21-9-15-4-3-5-20(16-8-19(34-2)13-28-11-16)22(15)24(33)32(21)18-6-7-18/h3-5,8-9,11-14,18H,6-7H2,1-2H3,(H3,27,29,30,31)
InChIKeyIJXHVLUIIDYNFA-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.82
Rot. Bonds6

About 2-amino-4-[1-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

2-amino-4-[1-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 78047180) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-amino-4-[1-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID78047180
Molecular FormulaC25H23N7O2
Molecular Weight453.51 g/mol
Exact Mass453.19
IUPAC Name2-amino-4-[1-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1cncc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C#N)n(C4CC4)c(=O)c23)c1
InChIInChI=1S/C25H23N7O2/c1-14(30-23-17(10-26)12-29-25(27)31-23)21-9-15-4-3-5-20(16-8-19(34-2)13-28-11-16)22(15)24(33)32(21)18-6-7-18/h3-5,8-9,11-14,18H,6-7H2,1-2H3,(H3,27,29,30,31)
InChIKeyIJXHVLUIIDYNFA-UHFFFAOYSA-N
XLogP3.82
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-4-[1-[8-(4-methoxyphenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047056
2-amino-4-[[(1S)-1-[2-cyclohexyl-8-(iodomethyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 89418305
2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71276040
4-amino-2-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-6-yl]-6-[1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 123208875
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one
CID 123158782
2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047066
2-amino-4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-2-(1,2-oxazol-3-yl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71276115
3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-pyridazin-4-ylisoquinolin-1-one
CID 123509764
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-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71291792
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
2-amino-4-[[(1S)-1-[8-(3-fluorophenyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71275968

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 78047180) is 2-amino-4-[1-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is COc1cncc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C#N)n(C4CC4)c(=O)c23)c1.
What is the InChIKey of 2-amino-4-[1-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is IJXHVLUIIDYNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2/c1-14(30-23-17(10-26)12-29-25(27)31-23)21-9-15-4-3-5-20(16-8-19(34-2)13-28-11-16)22(15)24(33)32(21)18-6-7-18/h3-5,8-9,11-14,18H,6-7H2,1-2H3,(H3,27,29,30,31).
What are the key properties of 2-amino-4-[1-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-[1-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 453.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[2-cyclopropyl-8-(5-methoxy-3-pyridinyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78047180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).