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

C27H20F2N8O2 — CID 90290967

IUPAC2-amino-4-[[(1S)-1-[5-[5-(difluoromethoxy)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1nc2cccc(-c3cncc(OC(F)F)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H20F2N8O2/c1-15(34-23-17(11-30)13-33-27(31)36-23)24-35-21-9-5-8-20(16-10-19(14-32-12-16)39-26(28)29)22(21)25(38)37(24)18-6-3-2-4-7-18/h2-10,12-15,26H,1H3,(H3,31,33,34,36)/t15-/m0/s1
InChIKeyQKBCHGUZDCDETD-HNNXBMFYSA-N
MW526.51 g/mol
LogP4.47
Rot. Bonds7

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

2-amino-4-[[(1S)-1-[5-[5-(difluoromethoxy)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 90290967) has the molecular formula C27H20F2N8O2 and a molecular weight of 526.51 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[5-[5-(difluoromethoxy)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-[5-[5-(difluoromethoxy)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID90290967
Molecular FormulaC27H20F2N8O2
Molecular Weight526.51 g/mol
Exact Mass526.17
IUPAC Name2-amino-4-[[(1S)-1-[5-[5-(difluoromethoxy)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)c1nc2cccc(-c3cncc(OC(F)F)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H20F2N8O2/c1-15(34-23-17(11-30)13-33-27(31)36-23)24-35-21-9-5-8-20(16-10-19(14-32-12-16)39-26(28)29)22(21)25(38)37(24)18-6-3-2-4-7-18/h2-10,12-15,26H,1H3,(H3,31,33,34,36)/t15-/m0/s1
InChIKeyQKBCHGUZDCDETD-HNNXBMFYSA-N
XLogP4.47
TPSA144.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-4-[[(1S)-1-[5-(4-methoxyphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118493653
N-[5-[2-[1-[(2-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]-3-pyridinyl]-N-methylmethanesulfonamide
CID 118494016
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-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118494147
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-(2-ethylpyrimidin-5-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71274094
2-amino-4-[1-[5-(5-methoxypyrimidin-2-yl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118494025
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-[5-(3-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493644
2-amino-4-[1-[5-(4-methylsulfonylphenyl)-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493678
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-[3-(3-fluorophenyl)-5-(2-methylpyrimidin-5-yl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118493957

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[5-[5-(difluoromethoxy)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-[5-[5-(difluoromethoxy)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 90290967) is 2-amino-4-[[(1S)-1-[5-[5-(difluoromethoxy)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[5-[5-(difluoromethoxy)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-[5-[5-(difluoromethoxy)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)ncc1C#N)c1nc2cccc(-c3cncc(OC(F)F)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-[[(1S)-1-[5-[5-(difluoromethoxy)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is QKBCHGUZDCDETD-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H20F2N8O2/c1-15(34-23-17(11-30)13-33-27(31)36-23)24-35-21-9-5-8-20(16-10-19(14-32-12-16)39-26(28)29)22(21)25(38)37(24)18-6-3-2-4-7-18/h2-10,12-15,26H,1H3,(H3,31,33,34,36)/t15-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[5-[5-(difluoromethoxy)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[5-[5-(difluoromethoxy)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 526.51 g/mol, XLogP of 4.47, 7 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-[5-(difluoromethoxy)-3-pyridinyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90290967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).