N-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide

C21H20ClN7O — CID 163215934

IUPACN-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide
SMILESCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C21H20ClN7O/c1-2-24-18-17-19(28-21(22)27-18)29(12-25-17)11-13-7-9-14(10-8-13)20(30)26-16-6-4-3-5-15(16)23/h3-10,12H,2,11,23H2,1H3,(H,26,30)(H,24,27,28)
InChIKeyNXPXTIKDUKRMJQ-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.79
Rot. Bonds6

About N-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide

N-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide (PubChem CID 163215934) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide
PubChem CID163215934
Molecular FormulaC21H20ClN7O
Molecular Weight421.89 g/mol
Exact Mass421.14
IUPAC NameN-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide
SMILESCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C21H20ClN7O/c1-2-24-18-17-19(28-21(22)27-18)29(12-25-17)11-13-7-9-14(10-8-13)20(30)26-16-6-4-3-5-15(16)23/h3-10,12H,2,11,23H2,1H3,(H,26,30)(H,24,27,28)
InChIKeyNXPXTIKDUKRMJQ-UHFFFAOYSA-N
XLogP3.79
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide (CID 163215934) is N-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide is CCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide?
The InChIKey is NXPXTIKDUKRMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O/c1-2-24-18-17-19(28-21(22)27-18)29(12-25-17)11-13-7-9-14(10-8-13)20(30)26-16-6-4-3-5-15(16)23/h3-10,12H,2,11,23H2,1H3,(H,26,30)(H,24,27,28).
What are the key properties of N-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide?
N-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide has a molecular weight of 421.89 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[2-chloro-6-(ethylamino)purin-9-yl]methyl]benzamide is sourced from PubChem (CID 163215934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).