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

C15H13N7O — CID 136602511

IUPAC2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H13N7O/c1-8(20-14-11-13(17-6-16-11)18-7-19-14)12-21-10-5-3-2-4-9(10)15(23)22-12/h2-8H,1H3,(H,21,22,23)(H2,16,17,18,19,20)
InChIKeyYUQGUKPGDVNLCS-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.76
Rot. Bonds3

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

2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one (PubChem CID 136602511) has the molecular formula C15H13N7O and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one
PubChem CID136602511
Molecular FormulaC15H13N7O
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C15H13N7O/c1-8(20-14-11-13(17-6-16-11)18-7-19-14)12-21-10-5-3-2-4-9(10)15(23)22-12/h2-8H,1H3,(H,21,22,23)(H2,16,17,18,19,20)
InChIKeyYUQGUKPGDVNLCS-UHFFFAOYSA-N
XLogP1.76
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-3H-quinazolin-4-one
CID 136911416
5,7-difluoro-2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one
CID 136612419
N-[(1R)-1-phenylethyl]-7H-purin-6-amine
CID 2155048
3-anilino-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73330998
5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)propyl]-3H-quinazolin-4-one
CID 136612418
6-methyl-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 129129564
2-[(1R)-1-(4-bromoanilino)ethyl]-3H-quinazolin-4-one
CID 135839568
6-fluoro-3-phenyl-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043854
N-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]formamide
CID 137132952
N-[1-(3-phenyl-1H-benzimidazol-3-ium-2-yl)ethyl]-7H-purin-6-amine
CID 123434309
3-anilino-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331000
N-[(1S)-1-[5-chloro-3-(3-methylphenyl)quinolin-2-yl]ethyl]-7H-purin-6-amine
CID 121486483

Frequently Asked Questions

What is the IUPAC name of 2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one (CID 136602511) is 2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one is CC(Nc1ncnc2nc[nH]c12)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one?
The InChIKey is YUQGUKPGDVNLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O/c1-8(20-14-11-13(17-6-16-11)18-7-19-14)12-21-10-5-3-2-4-9(10)15(23)22-12/h2-8H,1H3,(H,21,22,23)(H2,16,17,18,19,20).
What are the key properties of 2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one?
2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one has a molecular weight of 307.32 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7H-purin-6-ylamino)ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136602511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).