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

C22H22ClN7O — CID 163215944

IUPACN-(2-aminophenyl)-4-[[2-chloro-6-(propylamino)purin-9-yl]methyl]benzamide
SMILESCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C22H22ClN7O/c1-2-11-25-19-18-20(29-22(23)28-19)30(13-26-18)12-14-7-9-15(10-8-14)21(31)27-17-6-4-3-5-16(17)24/h3-10,13H,2,11-12,24H2,1H3,(H,27,31)(H,25,28,29)
InChIKeyFFKCJGZNWZGUOO-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.18
Rot. Bonds7

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

N-(2-aminophenyl)-4-[[2-chloro-6-(propylamino)purin-9-yl]methyl]benzamide (PubChem CID 163215944) has the molecular formula C22H22ClN7O and a molecular weight of 435.92 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[2-chloro-6-(propylamino)purin-9-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[2-chloro-6-(propylamino)purin-9-yl]methyl]benzamide
PubChem CID163215944
Molecular FormulaC22H22ClN7O
Molecular Weight435.92 g/mol
Exact Mass435.16
IUPAC NameN-(2-aminophenyl)-4-[[2-chloro-6-(propylamino)purin-9-yl]methyl]benzamide
SMILESCCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C22H22ClN7O/c1-2-11-25-19-18-20(29-22(23)28-19)30(13-26-18)12-14-7-9-15(10-8-14)21(31)27-17-6-4-3-5-16(17)24/h3-10,13H,2,11-12,24H2,1H3,(H,27,31)(H,25,28,29)
InChIKeyFFKCJGZNWZGUOO-UHFFFAOYSA-N
XLogP4.18
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.18
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-(propylamino)purin-9-yl]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[2-chloro-6-(propylamino)purin-9-yl]methyl]benzamide (CID 163215944) is N-(2-aminophenyl)-4-[[2-chloro-6-(propylamino)purin-9-yl]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[2-chloro-6-(propylamino)purin-9-yl]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[2-chloro-6-(propylamino)purin-9-yl]methyl]benzamide is CCCNc1nc(Cl)nc2c1ncn2Cc1ccc(C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[2-chloro-6-(propylamino)purin-9-yl]methyl]benzamide?
The InChIKey is FFKCJGZNWZGUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O/c1-2-11-25-19-18-20(29-22(23)28-19)30(13-26-18)12-14-7-9-15(10-8-14)21(31)27-17-6-4-3-5-16(17)24/h3-10,13H,2,11-12,24H2,1H3,(H,27,31)(H,25,28,29).
What are the key properties of N-(2-aminophenyl)-4-[[2-chloro-6-(propylamino)purin-9-yl]methyl]benzamide?
N-(2-aminophenyl)-4-[[2-chloro-6-(propylamino)purin-9-yl]methyl]benzamide has a molecular weight of 435.92 g/mol, XLogP of 4.18, 7 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-(propylamino)purin-9-yl]methyl]benzamide is sourced from PubChem (CID 163215944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).