N-[(4-methoxyphenyl)methyl]-N-methyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine

C24H27N5O2 — CID 45281102

IUPACN-[(4-methoxyphenyl)methyl]-N-methyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine
SMILESCOc1ccc(CN(C)CCCn2cnc3c(OCc4ccccc4)ncnc32)cc1
InChIInChI=1S/C24H27N5O2/c1-28(15-19-9-11-21(30-2)12-10-19)13-6-14-29-18-27-22-23(29)25-17-26-24(22)31-16-20-7-4-3-5-8-20/h3-5,7-12,17-18H,6,13-16H2,1-2H3
InChIKeyOVTOKWUASFNPIH-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.94
Rot. Bonds10

About N-[(4-methoxyphenyl)methyl]-N-methyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine

N-[(4-methoxyphenyl)methyl]-N-methyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine (PubChem CID 45281102) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-methyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-methyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine
PubChem CID45281102
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-methyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine
SMILESCOc1ccc(CN(C)CCCn2cnc3c(OCc4ccccc4)ncnc32)cc1
InChIInChI=1S/C24H27N5O2/c1-28(15-19-9-11-21(30-2)12-10-19)13-6-14-29-18-27-22-23(29)25-17-26-24(22)31-16-20-7-4-3-5-8-20/h3-5,7-12,17-18H,6,13-16H2,1-2H3
InChIKeyOVTOKWUASFNPIH-UHFFFAOYSA-N
XLogP3.94
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine (CID 45281102) is N-[(4-methoxyphenyl)methyl]-N-methyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-methyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-methyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine is COc1ccc(CN(C)CCCn2cnc3c(OCc4ccccc4)ncnc32)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-methyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine?
The InChIKey is OVTOKWUASFNPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-28(15-19-9-11-21(30-2)12-10-19)13-6-14-29-18-27-22-23(29)25-17-26-24(22)31-16-20-7-4-3-5-8-20/h3-5,7-12,17-18H,6,13-16H2,1-2H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N-methyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine?
N-[(4-methoxyphenyl)methyl]-N-methyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine has a molecular weight of 417.51 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N-methyl-3-(6-phenylmethoxypurin-9-yl)propan-1-amine is sourced from PubChem (CID 45281102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).