4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C20H19ClF3N9O — CID 118572502

IUPAC4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1N1CCNC(C(F)(F)F)C1
InChIInChI=1S/C20H19ClF3N9O/c1-10(30-17-11(7-25)16(26)28-9-29-17)18-31-13-4-2-3-12(21)15(13)19(34)33(18)32-6-5-27-14(8-32)20(22,23)24/h2-4,9-10,14,27H,5-6,8H2,1H3,(H3,26,28,29,30)/t10-,14?/m0/s1
InChIKeyVIQHJZRVBZLHEY-XLLULAGJSA-N
MW493.88 g/mol
LogP1.94
Rot. Bonds4

About 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118572502) has the molecular formula C20H19ClF3N9O and a molecular weight of 493.88 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118572502
Molecular FormulaC20H19ClF3N9O
Molecular Weight493.88 g/mol
Exact Mass493.14
IUPAC Name4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1N1CCNC(C(F)(F)F)C1
InChIInChI=1S/C20H19ClF3N9O/c1-10(30-17-11(7-25)16(26)28-9-29-17)18-31-13-4-2-3-12(21)15(13)19(34)33(18)32-6-5-27-14(8-32)20(22,23)24/h2-4,9-10,14,27H,5-6,8H2,1H3,(H3,26,28,29,30)/t10-,14?/m0/s1
InChIKeyVIQHJZRVBZLHEY-XLLULAGJSA-N
XLogP1.94
TPSA137.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.88
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

2-(1-aminoethyl)-5-chloro-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-4-one
CID 174822041
4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-piperidin-4-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118572597
4-amino-6-[1-[5-chloro-3-(1-methylpiperidin-4-yl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118572588
4-amino-6-[[(1S)-1-[3-(4-aminobutan-2-yl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573675
4-amino-6-[[(1S)-1-[3-(3-amino-2-methylpropyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118573628
4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118575555
4-amino-6-[[(1S)-1-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118571566
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
2-[(1S)-1-[[6-amino-5-[2-(5-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-morpholin-4-ylquinazolin-4-one
CID 90232694
2-[(1S)-1-[(6-amino-5-ethynylpyrimidin-4-yl)amino]ethyl]-5-chloro-3-cyclopropylquinazolin-4-one
CID 118522306
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-piperazin-1-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
CID 118572648

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 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) is 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1N1CCNC(C(F)(F)F)C1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is VIQHJZRVBZLHEY-XLLULAGJSA-N. The full InChI is InChI=1S/C20H19ClF3N9O/c1-10(30-17-11(7-25)16(26)28-9-29-17)18-31-13-4-2-3-12(21)15(13)19(34)33(18)32-6-5-27-14(8-32)20(22,23)24/h2-4,9-10,14,27H,5-6,8H2,1H3,(H3,26,28,29,30)/t10-,14?/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 493.88 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-[3-(trifluoromethyl)piperazin-1-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118572502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).