N-(furan-2-ylmethyl)-9-tritylpurin-6-amine

C29H23N5O — CID 66589734

IUPACN-(furan-2-ylmethyl)-9-tritylpurin-6-amine
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)n2cnc3c(NCc4ccco4)ncnc32)cc1
InChIInChI=1S/C29H23N5O/c1-4-11-22(12-5-1)29(23-13-6-2-7-14-23,24-15-8-3-9-16-24)34-21-33-26-27(31-20-32-28(26)34)30-19-25-17-10-18-35-25/h1-18,20-21H,19H2,(H,30,31,32)
InChIKeyKDUYDSHEQJRZFT-UHFFFAOYSA-N
MW457.54 g/mol
LogP5.87
Rot. Bonds7

About N-(furan-2-ylmethyl)-9-tritylpurin-6-amine

N-(furan-2-ylmethyl)-9-tritylpurin-6-amine (PubChem CID 66589734) has the molecular formula C29H23N5O and a molecular weight of 457.54 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-9-tritylpurin-6-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-9-tritylpurin-6-amine
PubChem CID66589734
Molecular FormulaC29H23N5O
Molecular Weight457.54 g/mol
Exact Mass457.19
IUPAC NameN-(furan-2-ylmethyl)-9-tritylpurin-6-amine
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)n2cnc3c(NCc4ccco4)ncnc32)cc1
InChIInChI=1S/C29H23N5O/c1-4-11-22(12-5-1)29(23-13-6-2-7-14-23,24-15-8-3-9-16-24)34-21-33-26-27(31-20-32-28(26)34)30-19-25-17-10-18-35-25/h1-18,20-21H,19H2,(H,30,31,32)
InChIKeyKDUYDSHEQJRZFT-UHFFFAOYSA-N
XLogP5.87
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-9-tritylpurin-6-amine?
The IUPAC name of N-(furan-2-ylmethyl)-9-tritylpurin-6-amine (CID 66589734) is N-(furan-2-ylmethyl)-9-tritylpurin-6-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-9-tritylpurin-6-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-9-tritylpurin-6-amine is c1ccc(C(c2ccccc2)(c2ccccc2)n2cnc3c(NCc4ccco4)ncnc32)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-9-tritylpurin-6-amine?
The InChIKey is KDUYDSHEQJRZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O/c1-4-11-22(12-5-1)29(23-13-6-2-7-14-23,24-15-8-3-9-16-24)34-21-33-26-27(31-20-32-28(26)34)30-19-25-17-10-18-35-25/h1-18,20-21H,19H2,(H,30,31,32).
What are the key properties of N-(furan-2-ylmethyl)-9-tritylpurin-6-amine?
N-(furan-2-ylmethyl)-9-tritylpurin-6-amine has a molecular weight of 457.54 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-9-tritylpurin-6-amine is sourced from PubChem (CID 66589734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).