molecular hydrogen;8-(3-phenoxyprop-1-ynyl)-6-piperazin-1-yl-7H-purine

C18H22N6O — CID 144964244

IUPACmolecular hydrogen;8-(3-phenoxyprop-1-ynyl)-6-piperazin-1-yl-7H-purine
SMILESC(#Cc1nc2ncnc(N3CCNCC3)c2[nH]1)COc1ccccc1.[H][H].[H][H]
InChIInChI=1S/C18H18N6O.2H2/c1-2-5-14(6-3-1)25-12-4-7-15-22-16-17(23-15)20-13-21-18(16)24-10-8-19-9-11-24;;/h1-3,5-6,13,19H,8-12H2,(H,20,21,22,23);2*1H
InChIKeyBLSUDHPSEOJOMS-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.68
Rot. Bonds3

About molecular hydrogen;8-(3-phenoxyprop-1-ynyl)-6-piperazin-1-yl-7H-purine

molecular hydrogen;8-(3-phenoxyprop-1-ynyl)-6-piperazin-1-yl-7H-purine (PubChem CID 144964244) has the molecular formula C18H22N6O and a molecular weight of 338.41 g/mol. Its IUPAC name is molecular hydrogen;8-(3-phenoxyprop-1-ynyl)-6-piperazin-1-yl-7H-purine.

Molecular Properties

Compound Namemolecular hydrogen;8-(3-phenoxyprop-1-ynyl)-6-piperazin-1-yl-7H-purine
PubChem CID144964244
Molecular FormulaC18H22N6O
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC Namemolecular hydrogen;8-(3-phenoxyprop-1-ynyl)-6-piperazin-1-yl-7H-purine
SMILESC(#Cc1nc2ncnc(N3CCNCC3)c2[nH]1)COc1ccccc1.[H][H].[H][H]
InChIInChI=1S/C18H18N6O.2H2/c1-2-5-14(6-3-1)25-12-4-7-15-22-16-17(23-15)20-13-21-18(16)24-10-8-19-9-11-24;;/h1-3,5-6,13,19H,8-12H2,(H,20,21,22,23);2*1H
InChIKeyBLSUDHPSEOJOMS-UHFFFAOYSA-N
XLogP1.68
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;8-(3-phenoxyprop-1-ynyl)-6-piperazin-1-yl-7H-purine?
The IUPAC name of molecular hydrogen;8-(3-phenoxyprop-1-ynyl)-6-piperazin-1-yl-7H-purine (CID 144964244) is molecular hydrogen;8-(3-phenoxyprop-1-ynyl)-6-piperazin-1-yl-7H-purine.
What is the SMILES notation for molecular hydrogen;8-(3-phenoxyprop-1-ynyl)-6-piperazin-1-yl-7H-purine?
The canonical SMILES for molecular hydrogen;8-(3-phenoxyprop-1-ynyl)-6-piperazin-1-yl-7H-purine is C(#Cc1nc2ncnc(N3CCNCC3)c2[nH]1)COc1ccccc1.[H][H].[H][H].
What is the InChIKey of molecular hydrogen;8-(3-phenoxyprop-1-ynyl)-6-piperazin-1-yl-7H-purine?
The InChIKey is BLSUDHPSEOJOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O.2H2/c1-2-5-14(6-3-1)25-12-4-7-15-22-16-17(23-15)20-13-21-18(16)24-10-8-19-9-11-24;;/h1-3,5-6,13,19H,8-12H2,(H,20,21,22,23);2*1H.
What are the key properties of molecular hydrogen;8-(3-phenoxyprop-1-ynyl)-6-piperazin-1-yl-7H-purine?
molecular hydrogen;8-(3-phenoxyprop-1-ynyl)-6-piperazin-1-yl-7H-purine has a molecular weight of 338.41 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;8-(3-phenoxyprop-1-ynyl)-6-piperazin-1-yl-7H-purine is sourced from PubChem (CID 144964244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).