N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide

C23H28N8O3 — CID 21104094

About N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide

N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide (PubChem CID 21104094) has the molecular formula C23H28N8O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide
• PubChem CID: 21104094
• Molecular Formula: C23H28N8O3
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.23
• IUPAC Name: N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide
• SMILES: COc1nc(Nc2ccc(NC(=O)c3ccc(C)cc3)c(O)c2)nc(N2C[C@H](N)C[C@H](N)C2)n1
• InChI: InChI=1S/C23H28N8O3/c1-13-3-5-14(6-4-13)20(33)27-18-8-7-17(10-19(18)32)26-21-28-22(30-23(29-21)34-2)31-11-15(24)9-16(25)12-31/h3-8,10,15-16,32H,9,11-12,24-25H2,1-2H3,(H,27,33)(H,26,28,29,30)/t15-,16+
• InChIKey: ITQBABGZJFIXRX-IYBDPMFKSA-N
• XLogP: 1.75
• TPSA: 164.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide?

The IUPAC name of N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide (CID 21104094) is N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide.

What is the SMILES notation for N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide?

The canonical SMILES for N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide is COc1nc(Nc2ccc(NC(=O)c3ccc(C)cc3)c(O)c2)nc(N2C[C@H](N)C[C@H](N)C2)n1.

What is the InChIKey of N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide?

The InChIKey is ITQBABGZJFIXRX-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H28N8O3/c1-13-3-5-14(6-4-13)20(33)27-18-8-7-17(10-19(18)32)26-21-28-22(30-23(29-21)34-2)31-11-15(24)9-16(25)12-31/h3-8,10,15-16,32H,9,11-12,24-25H2,1-2H3,(H,27,33)(H,26,28,29,30)/t15-,16+.

What are the key properties of N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide?

N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide has a molecular weight of 464.53 g/mol, XLogP of 1.75, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide is sourced from PubChem (CID 21104094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).