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

C27H35N9O3 — CID 58949120

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

N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide (PubChem CID 58949120) has the molecular formula C27H35N9O3 and a molecular weight of 533.64 g/mol. Its IUPAC name is N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-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-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide
• PubChem CID: 58949120
• Molecular Formula: C27H35N9O3
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.29
• IUPAC Name: N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4CCC[C@@H](O)C4)n3)cc2O)cc1
• InChI: InChI=1S/C27H35N9O3/c1-16-4-6-17(7-5-16)24(39)31-22-9-8-20(12-23(22)38)30-25-32-26(35-10-2-3-21(37)15-35)34-27(33-25)36-13-18(28)11-19(29)14-36/h4-9,12,18-19,21,37-38H,2-3,10-11,13-15,28-29H2,1H3,(H,31,39)(H,30,32,33,34)/t18-,19+,21-/m1/s1
• InChIKey: DEARBTOPZJSJGH-SVFBPWRDSA-N
• XLogP: 1.71
• TPSA: 178.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[(3R)-3-hydroxypiperidin-1-yl]-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-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide (CID 58949120) is N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-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-[(3R)-3-hydroxypiperidin-1-yl]-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-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4CCC[C@@H](O)C4)n3)cc2O)cc1.

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

The InChIKey is DEARBTOPZJSJGH-SVFBPWRDSA-N. The full InChI is InChI=1S/C27H35N9O3/c1-16-4-6-17(7-5-16)24(39)31-22-9-8-20(12-23(22)38)30-25-32-26(35-10-2-3-21(37)15-35)34-27(33-25)36-13-18(28)11-19(29)14-36/h4-9,12,18-19,21,37-38H,2-3,10-11,13-15,28-29H2,1H3,(H,31,39)(H,30,32,33,34)/t18-,19+,21-/m1/s1.

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

N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide has a molecular weight of 533.64 g/mol, XLogP of 1.71, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide is sourced from PubChem (CID 58949120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).