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

C20H18ClN7O — CID 163215942

IUPACN-(2-aminophenyl)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide
SMILESCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C20H18ClN7O/c1-23-17-16-18(27-20(21)26-17)28(11-24-16)10-12-6-8-13(9-7-12)19(29)25-15-5-3-2-4-14(15)22/h2-9,11H,10,22H2,1H3,(H,25,29)(H,23,26,27)
InChIKeyKWLQOVHDALHTOO-UHFFFAOYSA-N
MW407.87 g/mol
LogP3.40
Rot. Bonds5

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

N-(2-aminophenyl)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide (PubChem CID 163215942) has the molecular formula C20H18ClN7O and a molecular weight of 407.87 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide
PubChem CID163215942
Molecular FormulaC20H18ClN7O
Molecular Weight407.87 g/mol
Exact Mass407.13
IUPAC NameN-(2-aminophenyl)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide
SMILESCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C20H18ClN7O/c1-23-17-16-18(27-20(21)26-17)28(11-24-16)10-12-6-8-13(9-7-12)19(29)25-15-5-3-2-4-14(15)22/h2-9,11H,10,22H2,1H3,(H,25,29)(H,23,26,27)
InChIKeyKWLQOVHDALHTOO-UHFFFAOYSA-N
XLogP3.40
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 53.40
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-(methylamino)purin-9-yl]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide (CID 163215942) is N-(2-aminophenyl)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide is CNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide?
The InChIKey is KWLQOVHDALHTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O/c1-23-17-16-18(27-20(21)26-17)28(11-24-16)10-12-6-8-13(9-7-12)19(29)25-15-5-3-2-4-14(15)22/h2-9,11H,10,22H2,1H3,(H,25,29)(H,23,26,27).
What are the key properties of N-(2-aminophenyl)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide?
N-(2-aminophenyl)-4-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzamide has a molecular weight of 407.87 g/mol, XLogP of 3.40, 5 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-(methylamino)purin-9-yl]methyl]benzamide is sourced from PubChem (CID 163215942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).