5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one

C21H23Cl2F3N8O — CID 118578236

IUPAC5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one
SMILESNc1nc(N)c(Cl)c(NCCc2nc3cccc(Cl)c3c(=O)n2C2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C21H23Cl2F3N8O/c22-12-2-1-3-13-15(12)19(35)34(11-5-8-33(9-6-11)10-21(24,25)26)14(30-13)4-7-29-18-16(23)17(27)31-20(28)32-18/h1-3,11H,4-10H2,(H5,27,28,29,31,32)
InChIKeyPNKXYNNXPPLLSJ-UHFFFAOYSA-N
MW531.37 g/mol
LogP3.51
Rot. Bonds6

About 5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one

5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one (PubChem CID 118578236) has the molecular formula C21H23Cl2F3N8O and a molecular weight of 531.37 g/mol. Its IUPAC name is 5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one
PubChem CID118578236
Molecular FormulaC21H23Cl2F3N8O
Molecular Weight531.37 g/mol
Exact Mass530.13
IUPAC Name5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one
SMILESNc1nc(N)c(Cl)c(NCCc2nc3cccc(Cl)c3c(=O)n2C2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C21H23Cl2F3N8O/c22-12-2-1-3-13-15(12)19(35)34(11-5-8-33(9-6-11)10-21(24,25)26)14(30-13)4-7-29-18-16(23)17(27)31-20(28)32-18/h1-3,11H,4-10H2,(H5,27,28,29,31,32)
InChIKeyPNKXYNNXPPLLSJ-UHFFFAOYSA-N
XLogP3.51
TPSA127.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.37
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(4S)-azepan-4-yl]-5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]quinazolin-4-one
CID 118578345
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
2-[5-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 118578358
2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one
CID 118572366
tert-butyl 4-[5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118572536
tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118578181
[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid
CID 118572369
tert-butyl 4-[5-chloro-2-[2-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]-2-(trifluoromethyl)piperazine-1-carboxylate
CID 118578154
2,4-diamino-6-[2-[5-chloro-3-(4-fluoro-2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237296
2,4-diamino-6-[2-[5-chloro-3-(3-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90237627
2,4-diamino-6-[2-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90238006
2-[3-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]propyl]-3-(3,5-difluorophenyl)-5-fluoroquinazolin-4-one
CID 90237391

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one?
The IUPAC name of 5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one (CID 118578236) is 5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one?
The canonical SMILES for 5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one is Nc1nc(N)c(Cl)c(NCCc2nc3cccc(Cl)c3c(=O)n2C2CCN(CC(F)(F)F)CC2)n1.
What is the InChIKey of 5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one?
The InChIKey is PNKXYNNXPPLLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2F3N8O/c22-12-2-1-3-13-15(12)19(35)34(11-5-8-33(9-6-11)10-21(24,25)26)14(30-13)4-7-29-18-16(23)17(27)31-20(28)32-18/h1-3,11H,4-10H2,(H5,27,28,29,31,32).
What are the key properties of 5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one?
5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one has a molecular weight of 531.37 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-one is sourced from PubChem (CID 118578236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).