[4-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]-1-phenylbutan-2-yl]carbamic acid

C21H27N7O3 — CID 66725715

IUPAC[4-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]-1-phenylbutan-2-yl]carbamic acid
SMILESCCCCCn1c(NN=CCC(Cc2ccccc2)NC(=O)O)nc(=O)c2[nH]cnc21
InChIInChI=1S/C21H27N7O3/c1-2-3-7-12-28-18-17(22-14-23-18)19(29)26-20(28)27-24-11-10-16(25-21(30)31)13-15-8-5-4-6-9-15/h4-6,8-9,11,14,16,25H,2-3,7,10,12-13H2,1H3,(H,22,23)(H,30,31)(H,26,27,29)
InChIKeyYIRPPTSFBCEDNN-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.98
Rot. Bonds11

About [4-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]-1-phenylbutan-2-yl]carbamic acid

[4-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 66725715) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is [4-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]-1-phenylbutan-2-yl]carbamic acid
PubChem CID66725715
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name[4-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]-1-phenylbutan-2-yl]carbamic acid
SMILESCCCCCn1c(NN=CCC(Cc2ccccc2)NC(=O)O)nc(=O)c2[nH]cnc21
InChIInChI=1S/C21H27N7O3/c1-2-3-7-12-28-18-17(22-14-23-18)19(29)26-20(28)27-24-11-10-16(25-21(30)31)13-15-8-5-4-6-9-15/h4-6,8-9,11,14,16,25H,2-3,7,10,12-13H2,1H3,(H,22,23)(H,30,31)(H,26,27,29)
InChIKeyYIRPPTSFBCEDNN-UHFFFAOYSA-N
XLogP2.98
TPSA137.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [4-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]-1-phenylbutan-2-yl]carbamic acid (CID 66725715) is [4-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [4-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [4-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]-1-phenylbutan-2-yl]carbamic acid is CCCCCn1c(NN=CCC(Cc2ccccc2)NC(=O)O)nc(=O)c2[nH]cnc21.
What is the InChIKey of [4-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is YIRPPTSFBCEDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-2-3-7-12-28-18-17(22-14-23-18)19(29)26-20(28)27-24-11-10-16(25-21(30)31)13-15-8-5-4-6-9-15/h4-6,8-9,11,14,16,25H,2-3,7,10,12-13H2,1H3,(H,22,23)(H,30,31)(H,26,27,29).
What are the key properties of [4-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]-1-phenylbutan-2-yl]carbamic acid?
[4-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 425.49 g/mol, XLogP of 2.98, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 66725715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).