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

C23H21FN8O2 — CID 73330558

IUPAC5-fluoro-3-(3-methoxyanilino)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1Nc1cccc(OC)c1
InChIInChI=1S/C23H21FN8O2/c1-3-16(29-21-19-20(26-11-25-19)27-12-28-21)22-30-17-9-5-8-15(24)18(17)23(33)32(22)31-13-6-4-7-14(10-13)34-2/h4-12,16,31H,3H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyGIWYBNYQWUNDRY-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.65
Rot. Bonds7

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

5-fluoro-3-(3-methoxyanilino)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (PubChem CID 73330558) has the molecular formula C23H21FN8O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is 5-fluoro-3-(3-methoxyanilino)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-3-(3-methoxyanilino)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
PubChem CID73330558
Molecular FormulaC23H21FN8O2
Molecular Weight460.47 g/mol
Exact Mass460.18
IUPAC Name5-fluoro-3-(3-methoxyanilino)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1Nc1cccc(OC)c1
InChIInChI=1S/C23H21FN8O2/c1-3-16(29-21-19-20(26-11-25-19)27-12-28-21)22-30-17-9-5-8-15(24)18(17)23(33)32(22)31-13-6-4-7-14(10-13)34-2/h4-12,16,31H,3H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyGIWYBNYQWUNDRY-UHFFFAOYSA-N
XLogP3.65
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(3-methoxyanilino)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The IUPAC name of 5-fluoro-3-(3-methoxyanilino)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (CID 73330558) is 5-fluoro-3-(3-methoxyanilino)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.
What is the SMILES notation for 5-fluoro-3-(3-methoxyanilino)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The canonical SMILES for 5-fluoro-3-(3-methoxyanilino)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is CCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1Nc1cccc(OC)c1.
What is the InChIKey of 5-fluoro-3-(3-methoxyanilino)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The InChIKey is GIWYBNYQWUNDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O2/c1-3-16(29-21-19-20(26-11-25-19)27-12-28-21)22-30-17-9-5-8-15(24)18(17)23(33)32(22)31-13-6-4-7-14(10-13)34-2/h4-12,16,31H,3H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 5-fluoro-3-(3-methoxyanilino)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
5-fluoro-3-(3-methoxyanilino)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one has a molecular weight of 460.47 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(3-methoxyanilino)-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is sourced from PubChem (CID 73330558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).