4-chloro-3-cyano-N-[6-methyl-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-3-pyridinyl]benzamide

C24H16ClN9O — CID 164905667

About 4-chloro-3-cyano-N-[6-methyl-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-3-pyridinyl]benzamide

4-chloro-3-cyano-N-[6-methyl-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-3-pyridinyl]benzamide (PubChem CID 164905667) has the molecular formula C24H16ClN9O and a molecular weight of 481.91 g/mol. Its IUPAC name is 4-chloro-3-cyano-N-[6-methyl-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-cyano-N-[6-methyl-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-3-pyridinyl]benzamide
• PubChem CID: 164905667
• Molecular Formula: C24H16ClN9O
• Molecular Weight: 481.91 g/mol
• Exact Mass: 481.12
• IUPAC Name: 4-chloro-3-cyano-N-[6-methyl-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-3-pyridinyl]benzamide
• SMILES: Cc1ncc(NC(=O)c2ccc(Cl)c(C#N)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
• InChI: InChI=1S/C24H16ClN9O/c1-13-19(8-16(10-28-13)33-24(35)14-4-5-18(25)15(7-14)9-26)34-22-17(3-2-6-27-22)20-21-23(31-11-29-20)32-12-30-21/h2-8,10-12H,1H3,(H,27,34)(H,33,35)(H,29,30,31,32)
• InChIKey: SURWJZHOUPDZAD-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 145.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.91
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-cyano-N-[6-methyl-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-3-pyridinyl]benzamide?

The IUPAC name of 4-chloro-3-cyano-N-[6-methyl-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-3-pyridinyl]benzamide (CID 164905667) is 4-chloro-3-cyano-N-[6-methyl-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-3-pyridinyl]benzamide.

What is the SMILES notation for 4-chloro-3-cyano-N-[6-methyl-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-3-pyridinyl]benzamide?

The canonical SMILES for 4-chloro-3-cyano-N-[6-methyl-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-3-pyridinyl]benzamide is Cc1ncc(NC(=O)c2ccc(Cl)c(C#N)c2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.

What is the InChIKey of 4-chloro-3-cyano-N-[6-methyl-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-3-pyridinyl]benzamide?

The InChIKey is SURWJZHOUPDZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN9O/c1-13-19(8-16(10-28-13)33-24(35)14-4-5-18(25)15(7-14)9-26)34-22-17(3-2-6-27-22)20-21-23(31-11-29-20)32-12-30-21/h2-8,10-12H,1H3,(H,27,34)(H,33,35)(H,29,30,31,32).

What are the key properties of 4-chloro-3-cyano-N-[6-methyl-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-3-pyridinyl]benzamide?

4-chloro-3-cyano-N-[6-methyl-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-3-pyridinyl]benzamide has a molecular weight of 481.91 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-cyano-N-[6-methyl-5-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]-3-pyridinyl]benzamide is sourced from PubChem (CID 164905667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).