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

C24H22N6O2 — CID 73353597

IUPACN-(2-amino-4-methoxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CNc3nccc(-c4cccnc4)n3)cc2)c(N)c1
InChIInChI=1S/C24H22N6O2/c1-32-19-8-9-22(20(25)13-19)29-23(31)17-6-4-16(5-7-17)14-28-24-27-12-10-21(30-24)18-3-2-11-26-15-18/h2-13,15H,14,25H2,1H3,(H,29,31)(H,27,28,30)
InChIKeyKFRUOFXRWUHHPE-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.99
Rot. Bonds7

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

N-(2-amino-4-methoxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide (PubChem CID 73353597) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-(2-amino-4-methoxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-4-methoxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
PubChem CID73353597
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC NameN-(2-amino-4-methoxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CNc3nccc(-c4cccnc4)n3)cc2)c(N)c1
InChIInChI=1S/C24H22N6O2/c1-32-19-8-9-22(20(25)13-19)29-23(31)17-6-4-16(5-7-17)14-28-24-27-12-10-21(30-24)18-3-2-11-26-15-18/h2-13,15H,14,25H2,1H3,(H,29,31)(H,27,28,30)
InChIKeyKFRUOFXRWUHHPE-UHFFFAOYSA-N
XLogP3.99
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.99
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-amino-4-methoxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
The IUPAC name of N-(2-amino-4-methoxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide (CID 73353597) is N-(2-amino-4-methoxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-4-methoxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-4-methoxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide is COc1ccc(NC(=O)c2ccc(CNc3nccc(-c4cccnc4)n3)cc2)c(N)c1.
What is the InChIKey of N-(2-amino-4-methoxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
The InChIKey is KFRUOFXRWUHHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-32-19-8-9-22(20(25)13-19)29-23(31)17-6-4-16(5-7-17)14-28-24-27-12-10-21(30-24)18-3-2-11-26-15-18/h2-13,15H,14,25H2,1H3,(H,29,31)(H,27,28,30).
What are the key properties of N-(2-amino-4-methoxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide?
N-(2-amino-4-methoxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide has a molecular weight of 426.48 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-methoxyphenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 73353597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).