3-(3,5-difluorophenyl)-5-methyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one

C23H19F2N7O — CID 11590436

IUPAC3-(3,5-difluorophenyl)-5-methyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H19F2N7O/c1-3-16(30-21-19-20(27-10-26-19)28-11-29-21)22-31-17-6-4-5-12(2)18(17)23(33)32(22)15-8-13(24)7-14(25)9-15/h4-11,16H,3H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyWSFYPJICJPIWOT-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.20
Rot. Bonds5

About 3-(3,5-difluorophenyl)-5-methyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one

3-(3,5-difluorophenyl)-5-methyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (PubChem CID 11590436) has the molecular formula C23H19F2N7O and a molecular weight of 447.45 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-5-methyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-5-methyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
PubChem CID11590436
Molecular FormulaC23H19F2N7O
Molecular Weight447.45 g/mol
Exact Mass447.16
IUPAC Name3-(3,5-difluorophenyl)-5-methyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H19F2N7O/c1-3-16(30-21-19-20(27-10-26-19)28-11-29-21)22-31-17-6-4-5-12(2)18(17)23(33)32(22)15-8-13(24)7-14(25)9-15/h4-11,16H,3H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyWSFYPJICJPIWOT-UHFFFAOYSA-N
XLogP4.20
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-5-methyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The IUPAC name of 3-(3,5-difluorophenyl)-5-methyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (CID 11590436) is 3-(3,5-difluorophenyl)-5-methyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-5-methyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-5-methyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is CCC(Nc1ncnc2nc[nH]c12)c1nc2cccc(C)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-5-methyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The InChIKey is WSFYPJICJPIWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O/c1-3-16(30-21-19-20(27-10-26-19)28-11-29-21)22-31-17-6-4-5-12(2)18(17)23(33)32(22)15-8-13(24)7-14(25)9-15/h4-11,16H,3H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of 3-(3,5-difluorophenyl)-5-methyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
3-(3,5-difluorophenyl)-5-methyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one has a molecular weight of 447.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-5-methyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is sourced from PubChem (CID 11590436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).