2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

C21H14Cl2FN7O — CID 118677921

IUPAC2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(Cl)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H14Cl2FN7O/c1-10(27-18-12(9-25)17(23)29-21(26)30-18)19-28-16-14(24)8-7-13(22)15(16)20(32)31(19)11-5-3-2-4-6-11/h2-8,10H,1H3,(H3,26,27,29,30)/t10-/m0/s1
InChIKeyMFVIGWDJMOXJOT-JTQLQIEISA-N
MW470.30 g/mol
LogP4.25
Rot. Bonds4

About 2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118677921) has the molecular formula C21H14Cl2FN7O and a molecular weight of 470.30 g/mol. Its IUPAC name is 2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118677921
Molecular FormulaC21H14Cl2FN7O
Molecular Weight470.30 g/mol
Exact Mass469.06
IUPAC Name2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(Cl)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H14Cl2FN7O/c1-10(27-18-12(9-25)17(23)29-21(26)30-18)19-28-16-14(24)8-7-13(22)15(16)20(32)31(19)11-5-3-2-4-6-11/h2-8,10H,1H3,(H3,26,27,29,30)/t10-/m0/s1
InChIKeyMFVIGWDJMOXJOT-JTQLQIEISA-N
XLogP4.25
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235811
2,4-diamino-6-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234660
2-amino-4-[[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
CID 118575420
2,4-diamino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
CID 86762888
5-chloro-2-[(1S)-1-[(2,6-diamino-5-fluoropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 90235769
3-[2-[[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]-cyclopropylmethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571342
2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234971
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
4-amino-6-[[(1R)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118600627
2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118494006
3-[5-chloro-2-[(S)-cyclopropyl-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]methyl]-8-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571204
2-[(1S)-1-[(6-amino-5-cyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxo-3-pyridin-3-ylquinazoline-5-carbonitrile
CID 118600577

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 118677921) is 2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(Cl)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is MFVIGWDJMOXJOT-JTQLQIEISA-N. The full InChI is InChI=1S/C21H14Cl2FN7O/c1-10(27-18-12(9-25)17(23)29-21(26)30-18)19-28-16-14(24)8-7-13(22)15(16)20(32)31(19)11-5-3-2-4-6-11/h2-8,10H,1H3,(H3,26,27,29,30)/t10-/m0/s1.
What are the key properties of 2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 470.30 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118677921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).