N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide

C22H22N6O2 — CID 53474011

IUPACN-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCCN(Cc1cccnc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21
InChIInChI=1S/C22H22N6O2/c1-3-27(14-16-8-7-11-23-12-16)19(29)15-28-21-18(26(2)22(28)30)13-24-20(25-21)17-9-5-4-6-10-17/h4-13H,3,14-15H2,1-2H3
InChIKeyQTOFQYFSFBFQKX-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.24
Rot. Bonds6

About N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide

N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 53474011) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID53474011
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCCN(Cc1cccnc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21
InChIInChI=1S/C22H22N6O2/c1-3-27(14-16-8-7-11-23-12-16)19(29)15-28-21-18(26(2)22(28)30)13-24-20(25-21)17-9-5-4-6-10-17/h4-13H,3,14-15H2,1-2H3
InChIKeyQTOFQYFSFBFQKX-UHFFFAOYSA-N
XLogP2.24
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 53474011) is N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide is CCN(Cc1cccnc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21.
What is the InChIKey of N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is QTOFQYFSFBFQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-3-27(14-16-8-7-11-23-12-16)19(29)15-28-21-18(26(2)22(28)30)13-24-20(25-21)17-9-5-4-6-10-17/h4-13H,3,14-15H2,1-2H3.
What are the key properties of N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide?
N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 402.46 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 53474011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).