N-(2-aminophenyl)-4-[[(4-amino-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide

C23H21N7O — CID 44570805

IUPACN-(2-aminophenyl)-4-[[(4-amino-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
SMILESNc1cc(-c2cccnc2)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIInChI=1S/C23H21N7O/c24-18-5-1-2-6-19(18)28-22(31)16-9-7-15(8-10-16)13-27-23-29-20(12-21(25)30-23)17-4-3-11-26-14-17/h1-12,14H,13,24H2,(H,28,31)(H3,25,27,29,30)
InChIKeyWIJFJYQZPKKYEV-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.57
Rot. Bonds6

About N-(2-aminophenyl)-4-[[(4-amino-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide

N-(2-aminophenyl)-4-[[(4-amino-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide (PubChem CID 44570805) has the molecular formula C23H21N7O and a molecular weight of 411.47 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(4-amino-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(4-amino-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
PubChem CID44570805
Molecular FormulaC23H21N7O
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC NameN-(2-aminophenyl)-4-[[(4-amino-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
SMILESNc1cc(-c2cccnc2)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1
InChIInChI=1S/C23H21N7O/c24-18-5-1-2-6-19(18)28-22(31)16-9-7-15(8-10-16)13-27-23-29-20(12-21(25)30-23)17-4-3-11-26-14-17/h1-12,14H,13,24H2,(H,28,31)(H3,25,27,29,30)
InChIKeyWIJFJYQZPKKYEV-UHFFFAOYSA-N
XLogP3.57
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.57
H-Bond Donors ≤ 54
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-[[(4-amino-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(4-amino-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide (CID 44570805) is N-(2-aminophenyl)-4-[[(4-amino-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(4-amino-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(4-amino-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide is Nc1cc(-c2cccnc2)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(4-amino-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
The InChIKey is WIJFJYQZPKKYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O/c24-18-5-1-2-6-19(18)28-22(31)16-9-7-15(8-10-16)13-27-23-29-20(12-21(25)30-23)17-4-3-11-26-14-17/h1-12,14H,13,24H2,(H,28,31)(H3,25,27,29,30).
What are the key properties of N-(2-aminophenyl)-4-[[(4-amino-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[(4-amino-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide has a molecular weight of 411.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(4-amino-6-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 44570805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).