3,4-dimethyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]aniline

C23H25N5O — CID 45281098

IUPAC3,4-dimethyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]aniline
SMILESCc1ccc(NCCCn2cnc3c(OCc4ccccc4)ncnc32)cc1C
InChIInChI=1S/C23H25N5O/c1-17-9-10-20(13-18(17)2)24-11-6-12-28-16-27-21-22(28)25-15-26-23(21)29-14-19-7-4-3-5-8-19/h3-5,7-10,13,15-16,24H,6,11-12,14H2,1-2H3
InChIKeyBILSWPLWLMFQFI-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.52
Rot. Bonds8

About 3,4-dimethyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]aniline

3,4-dimethyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]aniline (PubChem CID 45281098) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 3,4-dimethyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]aniline.

Molecular Properties

Compound Name3,4-dimethyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]aniline
PubChem CID45281098
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name3,4-dimethyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]aniline
SMILESCc1ccc(NCCCn2cnc3c(OCc4ccccc4)ncnc32)cc1C
InChIInChI=1S/C23H25N5O/c1-17-9-10-20(13-18(17)2)24-11-6-12-28-16-27-21-22(28)25-15-26-23(21)29-14-19-7-4-3-5-8-19/h3-5,7-10,13,15-16,24H,6,11-12,14H2,1-2H3
InChIKeyBILSWPLWLMFQFI-UHFFFAOYSA-N
XLogP4.52
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]aniline?
The IUPAC name of 3,4-dimethyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]aniline (CID 45281098) is 3,4-dimethyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]aniline.
What is the SMILES notation for 3,4-dimethyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]aniline?
The canonical SMILES for 3,4-dimethyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]aniline is Cc1ccc(NCCCn2cnc3c(OCc4ccccc4)ncnc32)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]aniline?
The InChIKey is BILSWPLWLMFQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c1-17-9-10-20(13-18(17)2)24-11-6-12-28-16-27-21-22(28)25-15-26-23(21)29-14-19-7-4-3-5-8-19/h3-5,7-10,13,15-16,24H,6,11-12,14H2,1-2H3.
What are the key properties of 3,4-dimethyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]aniline?
3,4-dimethyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]aniline has a molecular weight of 387.49 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[3-(6-phenylmethoxypurin-9-yl)propyl]aniline is sourced from PubChem (CID 45281098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).