3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide

C28H35F2N11O2 — CID 11307879

About 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide

3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide (PubChem CID 11307879) has the molecular formula C28H35F2N11O2 and a molecular weight of 595.66 g/mol. Its IUPAC name is 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide.

Molecular Properties

• Compound Name: 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide
• PubChem CID: 11307879
• Molecular Formula: C28H35F2N11O2
• Molecular Weight: 595.66 g/mol
• Exact Mass: 595.29
• IUPAC Name: 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide
• SMILES: N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccc(F)c(F)c4)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
• InChI: InChI=1S/C28H35F2N11O2/c29-22-6-5-21(9-23(22)30)35-25(43)10-24(42)15-1-3-20(4-2-15)36-26-37-27(40-11-16(31)7-17(32)12-40)39-28(38-26)41-13-18(33)8-19(34)14-41/h1-6,9,16-19H,7-8,10-14,31-34H2,(H,35,43)(H,36,37,38,39)/t16-,17+,18-,19+
• InChIKey: MILRGWVIKVAETI-QGFMHUBQSA-N
• XLogP: 0.83
• TPSA: 207.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.66
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide?

The IUPAC name of 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide (CID 11307879) is 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide.

What is the SMILES notation for 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide?

The canonical SMILES for 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccc(F)c(F)c4)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.

What is the InChIKey of 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide?

The InChIKey is MILRGWVIKVAETI-QGFMHUBQSA-N. The full InChI is InChI=1S/C28H35F2N11O2/c29-22-6-5-21(9-23(22)30)35-25(43)10-24(42)15-1-3-20(4-2-15)36-26-37-27(40-11-16(31)7-17(32)12-40)39-28(38-26)41-13-18(33)8-19(34)14-41/h1-6,9,16-19H,7-8,10-14,31-34H2,(H,35,43)(H,36,37,38,39)/t16-,17+,18-,19+.

What are the key properties of 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide?

3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide has a molecular weight of 595.66 g/mol, XLogP of 0.83, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(3,4-difluorophenyl)-3-oxopropanamide is sourced from PubChem (CID 11307879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).