N-[(5-methylfuran-2-yl)methyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine

C21H23N5O2 — CID 45281105

IUPACN-[(5-methylfuran-2-yl)methyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine
SMILESCc1ccc(CNCCCn2cnc3c(OCc4ccccc4)ncnc32)o1
InChIInChI=1S/C21H23N5O2/c1-16-8-9-18(28-16)12-22-10-5-11-26-15-25-19-20(26)23-14-24-21(19)27-13-17-6-3-2-4-7-17/h2-4,6-9,14-15,22H,5,10-13H2,1H3
InChIKeyQAQZIRWEBFLVKT-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.49
Rot. Bonds9

About N-[(5-methylfuran-2-yl)methyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine

N-[(5-methylfuran-2-yl)methyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine (PubChem CID 45281105) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine
PubChem CID45281105
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine
SMILESCc1ccc(CNCCCn2cnc3c(OCc4ccccc4)ncnc32)o1
InChIInChI=1S/C21H23N5O2/c1-16-8-9-18(28-16)12-22-10-5-11-26-15-25-19-20(26)23-14-24-21(19)27-13-17-6-3-2-4-7-17/h2-4,6-9,14-15,22H,5,10-13H2,1H3
InChIKeyQAQZIRWEBFLVKT-UHFFFAOYSA-N
XLogP3.49
TPSA78.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(5-methylfuran-2-yl)methyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine (CID 45281105) is N-[(5-methylfuran-2-yl)methyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine is Cc1ccc(CNCCCn2cnc3c(OCc4ccccc4)ncnc32)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine?
The InChIKey is QAQZIRWEBFLVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-16-8-9-18(28-16)12-22-10-5-11-26-15-25-19-20(26)23-14-24-21(19)27-13-17-6-3-2-4-7-17/h2-4,6-9,14-15,22H,5,10-13H2,1H3.
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine?
N-[(5-methylfuran-2-yl)methyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine has a molecular weight of 377.45 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-3-(6-phenylmethoxypurin-9-yl)propan-1-amine is sourced from PubChem (CID 45281105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).