2-[(4-oxo-4-pyridin-3-ylbutan-2-yl)amino]-1,7-dihydropurin-6-one

C14H14N6O2 — CID 169449454

IUPAC2-[(4-oxo-4-pyridin-3-ylbutan-2-yl)amino]-1,7-dihydropurin-6-one
SMILESCC(CC(=O)c1cccnc1)Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C14H14N6O2/c1-8(5-10(21)9-3-2-4-15-6-9)18-14-19-12-11(13(22)20-14)16-7-17-12/h2-4,6-8H,5H2,1H3,(H3,16,17,18,19,20,22)
InChIKeyZRTCQAZIZKKDPE-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.11
Rot. Bonds5

About 2-[(4-oxo-4-pyridin-3-ylbutan-2-yl)amino]-1,7-dihydropurin-6-one

2-[(4-oxo-4-pyridin-3-ylbutan-2-yl)amino]-1,7-dihydropurin-6-one (PubChem CID 169449454) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[(4-oxo-4-pyridin-3-ylbutan-2-yl)amino]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[(4-oxo-4-pyridin-3-ylbutan-2-yl)amino]-1,7-dihydropurin-6-one
PubChem CID169449454
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Name2-[(4-oxo-4-pyridin-3-ylbutan-2-yl)amino]-1,7-dihydropurin-6-one
SMILESCC(CC(=O)c1cccnc1)Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C14H14N6O2/c1-8(5-10(21)9-3-2-4-15-6-9)18-14-19-12-11(13(22)20-14)16-7-17-12/h2-4,6-8H,5H2,1H3,(H3,16,17,18,19,20,22)
InChIKeyZRTCQAZIZKKDPE-UHFFFAOYSA-N
XLogP1.11
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-4-pyridin-3-ylbutan-2-yl)amino]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[(4-oxo-4-pyridin-3-ylbutan-2-yl)amino]-1,7-dihydropurin-6-one (CID 169449454) is 2-[(4-oxo-4-pyridin-3-ylbutan-2-yl)amino]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[(4-oxo-4-pyridin-3-ylbutan-2-yl)amino]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[(4-oxo-4-pyridin-3-ylbutan-2-yl)amino]-1,7-dihydropurin-6-one is CC(CC(=O)c1cccnc1)Nc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-[(4-oxo-4-pyridin-3-ylbutan-2-yl)amino]-1,7-dihydropurin-6-one?
The InChIKey is ZRTCQAZIZKKDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2/c1-8(5-10(21)9-3-2-4-15-6-9)18-14-19-12-11(13(22)20-14)16-7-17-12/h2-4,6-8H,5H2,1H3,(H3,16,17,18,19,20,22).
What are the key properties of 2-[(4-oxo-4-pyridin-3-ylbutan-2-yl)amino]-1,7-dihydropurin-6-one?
2-[(4-oxo-4-pyridin-3-ylbutan-2-yl)amino]-1,7-dihydropurin-6-one has a molecular weight of 298.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-4-pyridin-3-ylbutan-2-yl)amino]-1,7-dihydropurin-6-one is sourced from PubChem (CID 169449454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).