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

C25H21ClN6O2 — CID 25125573

IUPAC4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(NC(=O)CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C25H21ClN6O2/c1-16-4-7-20(30-24(34)17-5-8-19(9-6-17)29-23(33)14-26)13-22(16)32-25-28-12-10-21(31-25)18-3-2-11-27-15-18/h2-13,15H,14H2,1H3,(H,29,33)(H,30,34)(H,28,31,32)
InChIKeyHQRNMDOTLJWYAC-UHFFFAOYSA-N
MW472.94 g/mol
LogP5.02
Rot. Bonds7

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

4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 25125573) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID25125573
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC Name4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(NC(=O)CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C25H21ClN6O2/c1-16-4-7-20(30-24(34)17-5-8-19(9-6-17)29-23(33)14-26)13-22(16)32-25-28-12-10-21(31-25)18-3-2-11-27-15-18/h2-13,15H,14H2,1H3,(H,29,33)(H,30,34)(H,28,31,32)
InChIKeyHQRNMDOTLJWYAC-UHFFFAOYSA-N
XLogP5.02
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.94
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 25125573) is 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(NC(=O)CCl)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is HQRNMDOTLJWYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c1-16-4-7-20(30-24(34)17-5-8-19(9-6-17)29-23(33)14-26)13-22(16)32-25-28-12-10-21(31-25)18-3-2-11-27-15-18/h2-13,15H,14H2,1H3,(H,29,33)(H,30,34)(H,28,31,32).
What are the key properties of 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 472.94 g/mol, XLogP of 5.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroacetyl)amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 25125573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).