1-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanone

C20H30N10O — CID 58949345

About 1-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanone

1-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanone (PubChem CID 58949345) has the molecular formula C20H30N10O and a molecular weight of 426.53 g/mol. Its IUPAC name is 1-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanone
• PubChem CID: 58949345
• Molecular Formula: C20H30N10O
• Molecular Weight: 426.53 g/mol
• Exact Mass: 426.26
• IUPAC Name: 1-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanone
• SMILES: CC(=O)c1ccc(Nc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@@H](N)[C@@H](N)C3)n2)cc1
• InChI: InChI=1S/C20H30N10O/c1-11(31)12-2-4-15(5-3-12)25-18-26-19(29-7-13(21)6-14(22)8-29)28-20(27-18)30-9-16(23)17(24)10-30/h2-5,13-14,16-17H,6-10,21-24H2,1H3,(H,25,26,27,28)/t13-,14+,16-,17+
• InChIKey: DPSXXCKEMUQBHE-MDBPOYHNSA-N
• XLogP: -0.84
• TPSA: 178.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.53
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanone (CID 58949345) is 1-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanone.

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

The canonical SMILES for 1-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@@H](N)[C@@H](N)C3)n2)cc1.

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

The InChIKey is DPSXXCKEMUQBHE-MDBPOYHNSA-N. The full InChI is InChI=1S/C20H30N10O/c1-11(31)12-2-4-15(5-3-12)25-18-26-19(29-7-13(21)6-14(22)8-29)28-20(27-18)30-9-16(23)17(24)10-30/h2-5,13-14,16-17H,6-10,21-24H2,1H3,(H,25,26,27,28)/t13-,14+,16-,17+.

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

1-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanone has a molecular weight of 426.53 g/mol, XLogP of -0.84, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 58949345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).