2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one

C21H18N8O — CID 11847666

IUPAC2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one
SMILESCc1cccc2nc(CNc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C21H18N8O/c1-12-6-5-9-14-16(12)20(30)29(13-7-3-2-4-8-13)15(26-14)10-23-18-17-19(25-11-24-17)28-21(22)27-18/h2-9,11H,10H2,1H3,(H4,22,23,24,25,27,28)
InChIKeyLDNLEGIDCSEAQO-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.55
Rot. Bonds4

About 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one

2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one (PubChem CID 11847666) has the molecular formula C21H18N8O and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one
PubChem CID11847666
Molecular FormulaC21H18N8O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one
SMILESCc1cccc2nc(CNc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C21H18N8O/c1-12-6-5-9-14-16(12)20(30)29(13-7-3-2-4-8-13)15(26-14)10-23-18-17-19(25-11-24-17)28-21(22)27-18/h2-9,11H,10H2,1H3,(H4,22,23,24,25,27,28)
InChIKeyLDNLEGIDCSEAQO-UHFFFAOYSA-N
XLogP2.55
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one (CID 11847666) is 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one is Cc1cccc2nc(CNc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one?
The InChIKey is LDNLEGIDCSEAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O/c1-12-6-5-9-14-16(12)20(30)29(13-7-3-2-4-8-13)15(26-14)10-23-18-17-19(25-11-24-17)28-21(22)27-18/h2-9,11H,10H2,1H3,(H4,22,23,24,25,27,28).
What are the key properties of 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one?
2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one has a molecular weight of 398.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-amino-7H-purin-6-yl)amino]methyl]-5-methyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 11847666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).