2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile

C22H17F3N8O — CID 90235023

IUPAC2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
SMILESCCC(Nc1nc(N)nc(N)c1C#N)c1nc2c(F)cccc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H17F3N8O/c1-2-16(29-19-14(9-26)18(27)31-22(28)32-19)20-30-17-13(4-3-5-15(17)25)21(34)33(20)12-7-10(23)6-11(24)8-12/h3-8,16H,2H2,1H3,(H5,27,28,29,31,32)
InChIKeyCXIJGFLFEHTLQH-UHFFFAOYSA-N
MW466.43 g/mol
LogP3.19
Rot. Bonds5

About 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile (PubChem CID 90235023) has the molecular formula C22H17F3N8O and a molecular weight of 466.43 g/mol. Its IUPAC name is 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
PubChem CID90235023
Molecular FormulaC22H17F3N8O
Molecular Weight466.43 g/mol
Exact Mass466.15
IUPAC Name2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile
SMILESCCC(Nc1nc(N)nc(N)c1C#N)c1nc2c(F)cccc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H17F3N8O/c1-2-16(29-19-14(9-26)18(27)31-22(28)32-19)20-30-17-13(4-3-5-15(17)25)21(34)33(20)12-7-10(23)6-11(24)8-12/h3-8,16H,2H2,1H3,(H5,27,28,29,31,32)
InChIKeyCXIJGFLFEHTLQH-UHFFFAOYSA-N
XLogP3.19
TPSA148.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2,4-Diamino-6-{[(1s)-1-(5-Chloro-4-Oxo-3-Phenyl-3,4-Dihydroquinazolin-2-Yl)ethyl]amino}pyrimidine-5-Carbonitrile
CID 76286865
4-amino-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71657825
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76285654
2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76285656
5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-3-phenylquinazolin-4-one
CID 76285661
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76287902
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235496
2-amino-4-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile
CID 118493511
2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118630925
2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]-6-methylpyrimidine-5-carbonitrile
CID 118630968
2-amino-4-chloro-6-[[(1S)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118677852

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile (CID 90235023) is 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile is CCC(Nc1nc(N)nc(N)c1C#N)c1nc2c(F)cccc2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile?
The InChIKey is CXIJGFLFEHTLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N8O/c1-2-16(29-19-14(9-26)18(27)31-22(28)32-19)20-30-17-13(4-3-5-15(17)25)21(34)33(20)12-7-10(23)6-11(24)8-12/h3-8,16H,2H2,1H3,(H5,27,28,29,31,32).
What are the key properties of 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile has a molecular weight of 466.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]propylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90235023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).