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

C22H19N7O — CID 11718219

IUPAC3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H19N7O/c1-2-16(27-20-18-19(24-12-23-18)25-13-26-20)21-28-17-11-7-6-10-15(17)22(30)29(21)14-8-4-3-5-9-14/h3-13,16H,2H2,1H3,(H2,23,24,25,26,27)
InChIKeyROIASNIEFPZNJL-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.62
Rot. Bonds5

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

3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (PubChem CID 11718219) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.

Molecular Properties

Compound Name3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
PubChem CID11718219
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILESCCC(Nc1ncnc2nc[nH]c12)c1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H19N7O/c1-2-16(27-20-18-19(24-12-23-18)25-13-26-20)21-28-17-11-7-6-10-15(17)22(30)29(21)14-8-4-3-5-9-14/h3-13,16H,2H2,1H3,(H2,23,24,25,26,27)
InChIKeyROIASNIEFPZNJL-UHFFFAOYSA-N
XLogP3.62
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The IUPAC name of 3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one (CID 11718219) is 3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one.
What is the SMILES notation for 3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The canonical SMILES for 3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is CCC(Nc1ncnc2nc[nH]c12)c1nc2ccccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
The InChIKey is ROIASNIEFPZNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O/c1-2-16(27-20-18-19(24-12-23-18)25-13-26-20)21-28-17-11-7-6-10-15(17)22(30)29(21)14-8-4-3-5-9-14/h3-13,16H,2H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one?
3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one has a molecular weight of 397.44 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one is sourced from PubChem (CID 11718219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).