2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C27H23N9O — CID 71274094

IUPAC2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCCc1ncc(-c2cccc3nc([C@H](C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)cn1
InChIInChI=1S/C27H23N9O/c1-3-22-30-14-18(15-31-22)20-10-7-11-21-23(20)26(37)36(19-8-5-4-6-9-19)25(34-21)16(2)33-24-17(12-28)13-32-27(29)35-24/h4-11,13-16H,3H2,1-2H3,(H3,29,32,33,35)/t16-/m0/s1
InChIKeySTYCYWBFXHQIHZ-INIZCTEOSA-N
MW489.54 g/mol
LogP3.82
Rot. Bonds6

About 2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71274094) has the molecular formula C27H23N9O and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID71274094
Molecular FormulaC27H23N9O
Molecular Weight489.54 g/mol
Exact Mass489.20
IUPAC Name2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCCc1ncc(-c2cccc3nc([C@H](C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)cn1
InChIInChI=1S/C27H23N9O/c1-3-22-30-14-18(15-31-22)20-10-7-11-21-23(20)26(37)36(19-8-5-4-6-9-19)25(34-21)16(2)33-24-17(12-28)13-32-27(29)35-24/h4-11,13-16H,3H2,1-2H3,(H3,29,32,33,35)/t16-/m0/s1
InChIKeySTYCYWBFXHQIHZ-INIZCTEOSA-N
XLogP3.82
TPSA148.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-4-[1-[5-(4-chlorophenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493967
2-amino-4-[1-(4-oxo-3-phenyl-5-pyridazin-4-ylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 71269931
2-amino-4-[[(1S)-1-[5-(4-methoxyphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118493653
2-amino-4-[[(1S)-1-(4-oxo-3-phenyl-5-pyridazin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71269930
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
2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493678
2-amino-4-[1-[5-(3-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493644
2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118494006
2-amino-4-[1-[5-(6-methoxy-2-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78051475
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-[3-(3-fluorophenyl)-5-(2-methylpyrimidin-5-yl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493957
N-[4-[2-[(1R)-1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-2-pyridinyl]methanesulfonamide
CID 118493878

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 71274094) is 2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is CCc1ncc(-c2cccc3nc([C@H](C)Nc4nc(N)ncc4C#N)n(-c4ccccc4)c(=O)c23)cn1.
What is the InChIKey of 2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is STYCYWBFXHQIHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H23N9O/c1-3-22-30-14-18(15-31-22)20-10-7-11-21-23(20)26(37)36(19-8-5-4-6-9-19)25(34-21)16(2)33-24-17(12-28)13-32-27(29)35-24/h4-11,13-16H,3H2,1-2H3,(H3,29,32,33,35)/t16-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 489.54 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-[5-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71274094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).