4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide

C₂₅H₂₉N₅O₂ — CID 71523042

About 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide

4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide (PubChem CID 71523042) has the molecular formula C₂₅H₂₉N₅O₂ and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide
• PubChem CID: 71523042
• Molecular Formula: C₂₅H₂₉N₅O₂
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.23
• IUPAC Name: 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide
• SMILES: COc1ccc(-c2cccc(Nc3cc(N[C@@H]4CCCC[C@@H]4N)ccc3C(N)=O)n2)cc1
• InChI: InChI=1S/C25H29N5O2/c1-32-18-12-9-16(10-13-18)21-7-4-8-24(29-21)30-23-15-17(11-14-19(23)25(27)31)28-22-6-3-2-5-20(22)26/h4,7-15,20,22,28H,2-3,5-6,26H2,1H3,(H2,27,31)(H,29,30)/t20-,22+/m0/s1
• InChIKey: BKNYZFFOWONCHA-RBBKRZOGSA-N
• XLogP: 4.28
• TPSA: 115.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide?

The IUPAC name of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide (CID 71523042) is 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide.

What is the SMILES notation for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide?

The canonical SMILES for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide is COc1ccc(-c2cccc(Nc3cc(N[C@@H]4CCCC[C@@H]4N)ccc3C(N)=O)n2)cc1.

What is the InChIKey of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide?

The InChIKey is BKNYZFFOWONCHA-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-32-18-12-9-16(10-13-18)21-7-4-8-24(29-21)30-23-15-17(11-14-19(23)25(27)31)28-22-6-3-2-5-20(22)26/h4,7-15,20,22,28H,2-3,5-6,26H2,1H3,(H2,27,31)(H,29,30)/t20-,22+/m0/s1.

What are the key properties of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide?

4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide has a molecular weight of 431.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 71523042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71523042 — identifiers, structure, computed properties (public domain)

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