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

C27H21N7O2 — CID 71275977

IUPAC2-amino-4-[[(1S)-1-[1-oxo-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cc[nH]c(=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H21N7O2/c1-16(32-25-19(14-28)15-31-27(29)33-25)22-12-18-6-5-9-21(17-10-11-30-23(35)13-17)24(18)26(36)34(22)20-7-3-2-4-8-20/h2-13,15-16H,1H3,(H,30,35)(H3,29,31,32,33)/t16-/m0/s1
InChIKeyOIOOAABOVLPSQO-INIZCTEOSA-N
MW475.51 g/mol
LogP3.76
Rot. Bonds5

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

2-amino-4-[[(1S)-1-[1-oxo-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71275977) has the molecular formula C27H21N7O2 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[1-oxo-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-[1-oxo-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID71275977
Molecular FormulaC27H21N7O2
Molecular Weight475.51 g/mol
Exact Mass475.18
IUPAC Name2-amino-4-[[(1S)-1-[1-oxo-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cc[nH]c(=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H21N7O2/c1-16(32-25-19(14-28)15-31-27(29)33-25)22-12-18-6-5-9-21(17-10-11-30-23(35)13-17)24(18)26(36)34(22)20-7-3-2-4-8-20/h2-13,15-16H,1H3,(H,30,35)(H3,29,31,32,33)/t16-/m0/s1
InChIKeyOIOOAABOVLPSQO-INIZCTEOSA-N
XLogP3.76
TPSA142.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-(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
3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]benzenesulfonamide
CID 78047126
N-[3-[3-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]-N-methylmethanesulfonamide
CID 78047127
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-[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-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71505693
2-amino-4-[[(1S)-1-[8-(5-methoxy-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71276040
2-amino-4-[1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 78047176
2-amino-4-[1-[4-oxo-3-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118494147

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[1-oxo-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 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) is 2-amino-4-[[(1S)-1-[1-oxo-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[1-oxo-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-[1-oxo-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)ncc1C#N)c1cc2cccc(-c3cc[nH]c(=O)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-[[(1S)-1-[1-oxo-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is OIOOAABOVLPSQO-INIZCTEOSA-N. The full InChI is InChI=1S/C27H21N7O2/c1-16(32-25-19(14-28)15-31-27(29)33-25)22-12-18-6-5-9-21(17-10-11-30-23(35)13-17)24(18)26(36)34(22)20-7-3-2-4-8-20/h2-13,15-16H,1H3,(H,30,35)(H3,29,31,32,33)/t16-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[1-oxo-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[1-oxo-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 475.51 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-[1-oxo-8-(2-oxo-1H-pyridin-4-yl)-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71275977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).