N-benzyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine

C22H23N5O — CID 45281088

IUPACN-benzyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine
SMILESc1ccc(CNCCCn2cnc3c(OCc4ccccc4)ncnc32)cc1
InChIInChI=1S/C22H23N5O/c1-3-8-18(9-4-1)14-23-12-7-13-27-17-26-20-21(27)24-16-25-22(20)28-15-19-10-5-2-6-11-19/h1-6,8-11,16-17,23H,7,12-15H2
InChIKeyVMSAPPJUCRPLSH-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.59
Rot. Bonds9

About N-benzyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine

N-benzyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine (PubChem CID 45281088) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is N-benzyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine
PubChem CID45281088
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC NameN-benzyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine
SMILESc1ccc(CNCCCn2cnc3c(OCc4ccccc4)ncnc32)cc1
InChIInChI=1S/C22H23N5O/c1-3-8-18(9-4-1)14-23-12-7-13-27-17-26-20-21(27)24-16-25-22(20)28-15-19-10-5-2-6-11-19/h1-6,8-11,16-17,23H,7,12-15H2
InChIKeyVMSAPPJUCRPLSH-UHFFFAOYSA-N
XLogP3.59
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.59
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 N-benzyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine?
The IUPAC name of N-benzyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine (CID 45281088) is N-benzyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine.
What is the SMILES notation for N-benzyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine?
The canonical SMILES for N-benzyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine is c1ccc(CNCCCn2cnc3c(OCc4ccccc4)ncnc32)cc1.
What is the InChIKey of N-benzyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine?
The InChIKey is VMSAPPJUCRPLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-3-8-18(9-4-1)14-23-12-7-13-27-17-26-20-21(27)24-16-25-22(20)28-15-19-10-5-2-6-11-19/h1-6,8-11,16-17,23H,7,12-15H2.
What are the key properties of N-benzyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine?
N-benzyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine has a molecular weight of 373.46 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine is sourced from PubChem (CID 45281088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).