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

C22H19FN8O — CID 73332633

IUPAC3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1Nc1ccccc1
InChIInChI=1S/C22H19FN8O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(32)31(21)30-13-7-4-3-5-8-13/h3-12,15,30H,2H2,1H3,(H2,24,25,26,27,28)
InChIKeyQJZHQGNPFFMKKE-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.64
Rot. Bonds6

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

3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (PubChem CID 73332633) has the molecular formula C22H19FN8O and a molecular weight of 430.45 g/mol. Its IUPAC name is 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
PubChem CID73332633
Molecular FormulaC22H19FN8O
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Name3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1Nc1ccccc1
InChIInChI=1S/C22H19FN8O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(32)31(21)30-13-7-4-3-5-8-13/h3-12,15,30H,2H2,1H3,(H2,24,25,26,27,28)
InChIKeyQJZHQGNPFFMKKE-UHFFFAOYSA-N
XLogP3.64
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethane;3-[[5-fluoro-4-oxo-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-3-yl]amino]benzonitrile
CID 144567178
3-anilino-5-chloro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 90063422
3-anilino-2-[1-(7H-purin-6-ylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one
CID 73332637
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331000
5-chloro-2-[1-(7H-purin-6-ylamino)propyl]-3-(pyridin-4-ylamino)quinazolin-4-one
CID 73331433
5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one
CID 136612418
6-fluoro-3-(2-fluorophenyl)-5-methyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 144835144
5-fluoro-3-phenyl-2-[(1S)-3,3,3-trifluoro-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 86272144
5-chloro-6-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044172
5-chloro-6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044338
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

Frequently Asked Questions

What is the IUPAC name of 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The IUPAC name of 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (CID 73332633) is 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.
What is the SMILES notation for 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The canonical SMILES for 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is CCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1Nc1ccccc1.
What is the InChIKey of 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The InChIKey is QJZHQGNPFFMKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(32)31(21)30-13-7-4-3-5-8-13/h3-12,15,30H,2H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one has a molecular weight of 430.45 g/mol, XLogP of 3.64, 6 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)propyl]quinazolin-4-one is sourced from PubChem (CID 73332633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).