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

C24H22N6OS — CID 11640784

IUPACN-(2-aminophenyl)-4-[[(2-methylsulfanyl-6-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide
SMILESCSc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc(-c2cccnc2)n1
InChIInChI=1S/C24H22N6OS/c1-32-24-29-21(18-5-4-12-26-15-18)13-22(30-24)27-14-16-8-10-17(11-9-16)23(31)28-20-7-3-2-6-19(20)25/h2-13,15H,14,25H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyGYEGRQLWDACTGM-UHFFFAOYSA-N
MW442.55 g/mol
LogP4.71
Rot. Bonds7

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

N-(2-aminophenyl)-4-[[(2-methylsulfanyl-6-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide (PubChem CID 11640784) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(2-methylsulfanyl-6-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(2-methylsulfanyl-6-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide
PubChem CID11640784
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC NameN-(2-aminophenyl)-4-[[(2-methylsulfanyl-6-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide
SMILESCSc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc(-c2cccnc2)n1
InChIInChI=1S/C24H22N6OS/c1-32-24-29-21(18-5-4-12-26-15-18)13-22(30-24)27-14-16-8-10-17(11-9-16)23(31)28-20-7-3-2-6-19(20)25/h2-13,15H,14,25H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyGYEGRQLWDACTGM-UHFFFAOYSA-N
XLogP4.71
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.71
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-methylsulfanyl-6-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(2-methylsulfanyl-6-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide (CID 11640784) is N-(2-aminophenyl)-4-[[(2-methylsulfanyl-6-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(2-methylsulfanyl-6-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(2-methylsulfanyl-6-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide is CSc1nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc(-c2cccnc2)n1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(2-methylsulfanyl-6-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide?
The InChIKey is GYEGRQLWDACTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-32-24-29-21(18-5-4-12-26-15-18)13-22(30-24)27-14-16-8-10-17(11-9-16)23(31)28-20-7-3-2-6-19(20)25/h2-13,15H,14,25H2,1H3,(H,28,31)(H,27,29,30).
What are the key properties of N-(2-aminophenyl)-4-[[(2-methylsulfanyl-6-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[(2-methylsulfanyl-6-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide has a molecular weight of 442.55 g/mol, XLogP of 4.71, 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-methylsulfanyl-6-pyridin-3-ylpyrimidin-4-yl)amino]methyl]benzamide is sourced from PubChem (CID 11640784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).