3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

C21H17FN8O — CID 73331000

IUPAC3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1Nc1ccccc1
InChIInChI=1S/C21H17FN8O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-15-9-5-8-14(22)16(15)21(31)30(20)29-13-6-3-2-4-7-13/h2-12,29H,1H3,(H2,23,24,25,26,27)
InChIKeyDXMHCGVSTTYDHF-UHFFFAOYSA-N
MW416.42 g/mol
LogP3.25
Rot. Bonds5

About 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one

3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (PubChem CID 73331000) has the molecular formula C21H17FN8O and a molecular weight of 416.42 g/mol. Its IUPAC name is 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
PubChem CID73331000
Molecular FormulaC21H17FN8O
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1Nc1ccccc1
InChIInChI=1S/C21H17FN8O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-15-9-5-8-14(22)16(15)21(31)30(20)29-13-6-3-2-4-7-13/h2-12,29H,1H3,(H2,23,24,25,26,27)
InChIKeyDXMHCGVSTTYDHF-UHFFFAOYSA-N
XLogP3.25
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one with MolForge

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Related Compounds

3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 73332633
3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73330998
5-chloro-3-(4-fluoroanilino)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331002
3-anilino-5-chloro-7-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 141459000
3-anilino-7-fluoro-5-methyl-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one;ethane
CID 144567018
3-(4-chlorophenyl)-5-fluoro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043983
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
3-[ethyl(methyl)amino]-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 90063504
ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile
CID 144567178
3-(2,4-difluorophenyl)-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043712
3-(2,4-difluorophenyl)-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044232
3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 90063422

Frequently Asked Questions

What is the IUPAC name of 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The IUPAC name of 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one (CID 73331000) is 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one.
What is the SMILES notation for 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The canonical SMILES for 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is CC(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1Nc1ccccc1.
What is the InChIKey of 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
The InChIKey is DXMHCGVSTTYDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN8O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-15-9-5-8-14(22)16(15)21(31)30(20)29-13-6-3-2-4-7-13/h2-12,29H,1H3,(H2,23,24,25,26,27).
What are the key properties of 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one?
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one has a molecular weight of 416.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one is sourced from PubChem (CID 73331000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).