2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile

C22H23ClF3N9O — CID 118572275

IUPAC2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(NC(C)c2nc3cccc(Cl)c3c(=O)n2N2CCN(CC(F)(F)F)CC2)c1C#N
InChIInChI=1S/C22H23ClF3N9O/c1-12-14(10-27)18(32-21(28)30-12)29-13(2)19-31-16-5-3-4-15(23)17(16)20(36)35(19)34-8-6-33(7-9-34)11-22(24,25)26/h3-5,13H,6-9,11H2,1-2H3,(H3,28,29,30,32)
InChIKeyNDRZBHHSTBKJHJ-UHFFFAOYSA-N
MW521.94 g/mol
LogP2.59
Rot. Bonds5

About 2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile

2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile (PubChem CID 118572275) has the molecular formula C22H23ClF3N9O and a molecular weight of 521.94 g/mol. Its IUPAC name is 2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile
PubChem CID118572275
Molecular FormulaC22H23ClF3N9O
Molecular Weight521.94 g/mol
Exact Mass521.17
IUPAC Name2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(NC(C)c2nc3cccc(Cl)c3c(=O)n2N2CCN(CC(F)(F)F)CC2)c1C#N
InChIInChI=1S/C22H23ClF3N9O/c1-12-14(10-27)18(32-21(28)30-12)29-13(2)19-31-16-5-3-4-15(23)17(16)20(36)35(19)34-8-6-33(7-9-34)11-22(24,25)26/h3-5,13H,6-9,11H2,1-2H3,(H3,28,29,30,32)
InChIKeyNDRZBHHSTBKJHJ-UHFFFAOYSA-N
XLogP2.59
TPSA128.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.94
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile with MolForge

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Related Compounds

2,4-diamino-6-[1-[5-chloro-3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118572303
2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118572160
tert-butyl 4-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572244
2,4-diamino-6-[1-[3-(4-benzylpiperazin-1-yl)-5-chloro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
CID 118572572
4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118572502
2,4-diamino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
CID 118572648
2-amino-4-[1-[3-[3,5-bis(trifluoromethyl)phenyl]-5-fluoro-4-oxoquinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile
CID 90254073
tert-butyl 4-[5-chloro-2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572345
2,4-diamino-6-[1-[5-chloro-3-(3-cyanopropyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118573804
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-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-2-methylpyrimidine-5-carbonitrile
CID 118677920
2,4-diamino-6-[[(1R)-1-[3-(3-aminopropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573963

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile (CID 118572275) is 2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile is Cc1nc(N)nc(NC(C)c2nc3cccc(Cl)c3c(=O)n2N2CCN(CC(F)(F)F)CC2)c1C#N.
What is the InChIKey of 2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile?
The InChIKey is NDRZBHHSTBKJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N9O/c1-12-14(10-27)18(32-21(28)30-12)29-13(2)19-31-16-5-3-4-15(23)17(16)20(36)35(19)34-8-6-33(7-9-34)11-22(24,25)26/h3-5,13H,6-9,11H2,1-2H3,(H3,28,29,30,32).
What are the key properties of 2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile?
2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile has a molecular weight of 521.94 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[5-chloro-4-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]quinazolin-2-yl]ethylamino]-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 118572275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).