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

C30H23ClN8O — CID 162674903

IUPACN-(2-aminophenyl)-4-[[2-chloro-6-(4-pyridin-2-ylanilino)purin-9-yl]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(Cn2cnc3c(Nc4ccc(-c5ccccn5)cc4)nc(Cl)nc32)cc1
InChIInChI=1S/C30H23ClN8O/c31-30-37-27(35-22-14-12-20(13-15-22)24-6-3-4-16-33-24)26-28(38-30)39(18-34-26)17-19-8-10-21(11-9-19)29(40)36-25-7-2-1-5-23(25)32/h1-16,18H,17,32H2,(H,36,40)(H,35,37,38)
InChIKeyVGZCVESHFWJAFZ-UHFFFAOYSA-N
MW547.02 g/mol
LogP6.17
Rot. Bonds7

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

N-(2-aminophenyl)-4-[[2-chloro-6-(4-pyridin-2-ylanilino)purin-9-yl]methyl]benzamide (PubChem CID 162674903) has the molecular formula C30H23ClN8O and a molecular weight of 547.02 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[2-chloro-6-(4-pyridin-2-ylanilino)purin-9-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[2-chloro-6-(4-pyridin-2-ylanilino)purin-9-yl]methyl]benzamide
PubChem CID162674903
Molecular FormulaC30H23ClN8O
Molecular Weight547.02 g/mol
Exact Mass546.17
IUPAC NameN-(2-aminophenyl)-4-[[2-chloro-6-(4-pyridin-2-ylanilino)purin-9-yl]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(Cn2cnc3c(Nc4ccc(-c5ccccn5)cc4)nc(Cl)nc32)cc1
InChIInChI=1S/C30H23ClN8O/c31-30-37-27(35-22-14-12-20(13-15-22)24-6-3-4-16-33-24)26-28(38-30)39(18-34-26)17-19-8-10-21(11-9-19)29(40)36-25-7-2-1-5-23(25)32/h1-16,18H,17,32H2,(H,36,40)(H,35,37,38)
InChIKeyVGZCVESHFWJAFZ-UHFFFAOYSA-N
XLogP6.17
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.02
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 9865515
CID 9865515
CID 71226662
CID 71226662
CID 68029831
CID 68029831
CID 16063245
CID 16063245
CID 86269224
CID 86269224
CID 124081865
CID 124081865
CID 16006490
CID 16006490
CID 11676119
CID 11676119
CID 71226367
CID 71226367
CID 132585205
CID 132585205
CID 137700779
CID 137700779
CID 748028
CID 748028

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[2-chloro-6-(4-pyridin-2-ylanilino)purin-9-yl]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[2-chloro-6-(4-pyridin-2-ylanilino)purin-9-yl]methyl]benzamide (CID 162674903) is N-(2-aminophenyl)-4-[[2-chloro-6-(4-pyridin-2-ylanilino)purin-9-yl]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[2-chloro-6-(4-pyridin-2-ylanilino)purin-9-yl]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[2-chloro-6-(4-pyridin-2-ylanilino)purin-9-yl]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(Cn2cnc3c(Nc4ccc(-c5ccccn5)cc4)nc(Cl)nc32)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[2-chloro-6-(4-pyridin-2-ylanilino)purin-9-yl]methyl]benzamide?
The InChIKey is VGZCVESHFWJAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN8O/c31-30-37-27(35-22-14-12-20(13-15-22)24-6-3-4-16-33-24)26-28(38-30)39(18-34-26)17-19-8-10-21(11-9-19)29(40)36-25-7-2-1-5-23(25)32/h1-16,18H,17,32H2,(H,36,40)(H,35,37,38).
What are the key properties of N-(2-aminophenyl)-4-[[2-chloro-6-(4-pyridin-2-ylanilino)purin-9-yl]methyl]benzamide?
N-(2-aminophenyl)-4-[[2-chloro-6-(4-pyridin-2-ylanilino)purin-9-yl]methyl]benzamide has a molecular weight of 547.02 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[2-chloro-6-(4-pyridin-2-ylanilino)purin-9-yl]methyl]benzamide is sourced from PubChem (CID 162674903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).