N-[2-[2-(hydroxymethyl)anilino]-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide

C21H20N6O4 — CID 174765922

IUPACN-[2-[2-(hydroxymethyl)anilino]-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide
SMILESCOc1ccccc1Cn1c(=O)[nH]c2c(NC=O)nc(Nc3ccccc3CO)nc21
InChIInChI=1S/C21H20N6O4/c1-31-16-9-5-3-6-13(16)10-27-19-17(24-21(27)30)18(22-12-29)25-20(26-19)23-15-8-4-2-7-14(15)11-28/h2-9,12,28H,10-11H2,1H3,(H,24,30)(H2,22,23,25,26,29)
InChIKeyWTRZOFIRONQHRR-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.98
Rot. Bonds8

About N-[2-[2-(hydroxymethyl)anilino]-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide

N-[2-[2-(hydroxymethyl)anilino]-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide (PubChem CID 174765922) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-[2-[2-(hydroxymethyl)anilino]-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide.

Molecular Properties

Compound NameN-[2-[2-(hydroxymethyl)anilino]-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide
PubChem CID174765922
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC NameN-[2-[2-(hydroxymethyl)anilino]-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide
SMILESCOc1ccccc1Cn1c(=O)[nH]c2c(NC=O)nc(Nc3ccccc3CO)nc21
InChIInChI=1S/C21H20N6O4/c1-31-16-9-5-3-6-13(16)10-27-19-17(24-21(27)30)18(22-12-29)25-20(26-19)23-15-8-4-2-7-14(15)11-28/h2-9,12,28H,10-11H2,1H3,(H,24,30)(H2,22,23,25,26,29)
InChIKeyWTRZOFIRONQHRR-UHFFFAOYSA-N
XLogP1.98
TPSA134.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-hydroxyethylamino)-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide
CID 174885396
N-[2-(3-hydroxyanilino)-9-[(2-methoxyphenyl)methyl]purin-6-yl]formamide
CID 174765912
N-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide
CID 174765679
N-[2-(3-hydroxyphenyl)-9-[(2-methoxyphenyl)methyl]purin-6-yl]formamide
CID 174765910
(2-(111C)methoxyphenyl)methanol
CID 59897789
5-methoxy-3-[(2-methoxyphenyl)methyl]-1H-benzimidazol-2-one
CID 117208271
9-benzyl-2-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 126469107
N-benzyl-2-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4200728
6-hydroxy-1-[2-(2-methoxyphenyl)ethyl]pyrimidine-2,4-dione
CID 106260066
(1R)-1-[1-[(2-methoxyphenyl)methyl]benzimidazol-2-yl]ethanol
CID 755584
6-amino-9-benzyl-2-(benzylamino)-7H-purin-8-one;N-[9-benzyl-2-(benzylamino)-8-oxo-7H-purin-6-yl]acetamide;ethane;molecular iodine
CID 90852703
2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 57474695

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(hydroxymethyl)anilino]-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide?
The IUPAC name of N-[2-[2-(hydroxymethyl)anilino]-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide (CID 174765922) is N-[2-[2-(hydroxymethyl)anilino]-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide.
What is the SMILES notation for N-[2-[2-(hydroxymethyl)anilino]-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide?
The canonical SMILES for N-[2-[2-(hydroxymethyl)anilino]-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide is COc1ccccc1Cn1c(=O)[nH]c2c(NC=O)nc(Nc3ccccc3CO)nc21.
What is the InChIKey of N-[2-[2-(hydroxymethyl)anilino]-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide?
The InChIKey is WTRZOFIRONQHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c1-31-16-9-5-3-6-13(16)10-27-19-17(24-21(27)30)18(22-12-29)25-20(26-19)23-15-8-4-2-7-14(15)11-28/h2-9,12,28H,10-11H2,1H3,(H,24,30)(H2,22,23,25,26,29).
What are the key properties of N-[2-[2-(hydroxymethyl)anilino]-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide?
N-[2-[2-(hydroxymethyl)anilino]-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide has a molecular weight of 420.43 g/mol, XLogP of 1.98, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(hydroxymethyl)anilino]-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide is sourced from PubChem (CID 174765922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).