N-[(1R)-1-naphthalen-1-ylethyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine

C27H27N5O — CID 45281100

IUPACN-[(1R)-1-naphthalen-1-ylethyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine
SMILESC[C@@H](NCCCn1cnc2c(OCc3ccccc3)ncnc21)c1cccc2ccccc12
InChIInChI=1S/C27H27N5O/c1-20(23-14-7-12-22-11-5-6-13-24(22)23)28-15-8-16-32-19-31-25-26(32)29-18-30-27(25)33-17-21-9-3-2-4-10-21/h2-7,9-14,18-20,28H,8,15-17H2,1H3/t20-/m1/s1
InChIKeyYPPSODRYQVERRG-HXUWFJFHSA-N
MW437.55 g/mol
LogP5.30
Rot. Bonds9

About N-[(1R)-1-naphthalen-1-ylethyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine

N-[(1R)-1-naphthalen-1-ylethyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine (PubChem CID 45281100) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is N-[(1R)-1-naphthalen-1-ylethyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-naphthalen-1-ylethyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine
PubChem CID45281100
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC NameN-[(1R)-1-naphthalen-1-ylethyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine
SMILESC[C@@H](NCCCn1cnc2c(OCc3ccccc3)ncnc21)c1cccc2ccccc12
InChIInChI=1S/C27H27N5O/c1-20(23-14-7-12-22-11-5-6-13-24(22)23)28-15-8-16-32-19-31-25-26(32)29-18-30-27(25)33-17-21-9-3-2-4-10-21/h2-7,9-14,18-20,28H,8,15-17H2,1H3/t20-/m1/s1
InChIKeyYPPSODRYQVERRG-HXUWFJFHSA-N
XLogP5.30
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.30
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-[(1R)-1-naphthalen-1-ylethyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine?
The IUPAC name of N-[(1R)-1-naphthalen-1-ylethyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine (CID 45281100) is N-[(1R)-1-naphthalen-1-ylethyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine.
What is the SMILES notation for N-[(1R)-1-naphthalen-1-ylethyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine?
The canonical SMILES for N-[(1R)-1-naphthalen-1-ylethyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine is C[C@@H](NCCCn1cnc2c(OCc3ccccc3)ncnc21)c1cccc2ccccc12.
What is the InChIKey of N-[(1R)-1-naphthalen-1-ylethyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine?
The InChIKey is YPPSODRYQVERRG-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H27N5O/c1-20(23-14-7-12-22-11-5-6-13-24(22)23)28-15-8-16-32-19-31-25-26(32)29-18-30-27(25)33-17-21-9-3-2-4-10-21/h2-7,9-14,18-20,28H,8,15-17H2,1H3/t20-/m1/s1.
What are the key properties of N-[(1R)-1-naphthalen-1-ylethyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine?
N-[(1R)-1-naphthalen-1-ylethyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine has a molecular weight of 437.55 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-naphthalen-1-ylethyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine is sourced from PubChem (CID 45281100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).