2-(chrysen-5-ylmethylamino)-1,7-dihydropurin-6-one

C24H17N5O — CID 135596615

IUPAC2-(chrysen-5-ylmethylamino)-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(NCc2cc3ccccc3c3ccc4ccccc4c23)nc2nc[nH]c12
InChIInChI=1S/C24H17N5O/c30-23-21-22(27-13-26-21)28-24(29-23)25-12-16-11-15-6-2-3-7-17(15)19-10-9-14-5-1-4-8-18(14)20(16)19/h1-11,13H,12H2,(H3,25,26,27,28,29,30)
InChIKeyXINSXRDSIDZSGC-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.72
Rot. Bonds3

About 2-(chrysen-5-ylmethylamino)-1,7-dihydropurin-6-one

2-(chrysen-5-ylmethylamino)-1,7-dihydropurin-6-one (PubChem CID 135596615) has the molecular formula C24H17N5O and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-(chrysen-5-ylmethylamino)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-(chrysen-5-ylmethylamino)-1,7-dihydropurin-6-one
PubChem CID135596615
Molecular FormulaC24H17N5O
Molecular Weight391.43 g/mol
Exact Mass391.14
IUPAC Name2-(chrysen-5-ylmethylamino)-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(NCc2cc3ccccc3c3ccc4ccccc4c23)nc2nc[nH]c12
InChIInChI=1S/C24H17N5O/c30-23-21-22(27-13-26-21)28-24(29-23)25-12-16-11-15-6-2-3-7-17(15)19-10-9-14-5-1-4-8-18(14)20(16)19/h1-11,13H,12H2,(H3,25,26,27,28,29,30)
InChIKeyXINSXRDSIDZSGC-UHFFFAOYSA-N
XLogP4.72
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chrysen-5-ylmethylamino)-1,7-dihydropurin-6-one?
The IUPAC name of 2-(chrysen-5-ylmethylamino)-1,7-dihydropurin-6-one (CID 135596615) is 2-(chrysen-5-ylmethylamino)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-(chrysen-5-ylmethylamino)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-(chrysen-5-ylmethylamino)-1,7-dihydropurin-6-one is O=c1[nH]c(NCc2cc3ccccc3c3ccc4ccccc4c23)nc2nc[nH]c12.
What is the InChIKey of 2-(chrysen-5-ylmethylamino)-1,7-dihydropurin-6-one?
The InChIKey is XINSXRDSIDZSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O/c30-23-21-22(27-13-26-21)28-24(29-23)25-12-16-11-15-6-2-3-7-17(15)19-10-9-14-5-1-4-8-18(14)20(16)19/h1-11,13H,12H2,(H3,25,26,27,28,29,30).
What are the key properties of 2-(chrysen-5-ylmethylamino)-1,7-dihydropurin-6-one?
2-(chrysen-5-ylmethylamino)-1,7-dihydropurin-6-one has a molecular weight of 391.43 g/mol, XLogP of 4.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chrysen-5-ylmethylamino)-1,7-dihydropurin-6-one is sourced from PubChem (CID 135596615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).