4-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol

C22H36N10O2 — CID 58949095

IUPAC4-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol
SMILESCOc1cc(CCNc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)ccc1O
InChIInChI=1S/C22H36N10O2/c1-34-19-6-13(2-3-18(19)33)4-5-27-20-28-21(31-9-14(23)7-15(24)10-31)30-22(29-20)32-11-16(25)8-17(26)12-32/h2-3,6,14-17,33H,4-5,7-12,23-26H2,1H3,(H,27,28,29,30)/t14-,15+,16-,17+
InChIKeyQZLRYAGCKFPUAZ-WNKDZCFJSA-N
MW472.60 g/mol
LogP-1.03
Rot. Bonds7

About 4-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol

4-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol (PubChem CID 58949095) has the molecular formula C22H36N10O2 and a molecular weight of 472.60 g/mol. Its IUPAC name is 4-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol
PubChem CID58949095
Molecular FormulaC22H36N10O2
Molecular Weight472.60 g/mol
Exact Mass472.30
IUPAC Name4-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol
SMILESCOc1cc(CCNc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)ccc1O
InChIInChI=1S/C22H36N10O2/c1-34-19-6-13(2-3-18(19)33)4-5-27-20-28-21(31-9-14(23)7-15(24)10-31)30-22(29-20)32-11-16(25)8-17(26)12-32/h2-3,6,14-17,33H,4-5,7-12,23-26H2,1H3,(H,27,28,29,30)/t14-,15+,16-,17+
InChIKeyQZLRYAGCKFPUAZ-WNKDZCFJSA-N
XLogP-1.03
TPSA190.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500472.60
LogP ≤ 5-1.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol?
The IUPAC name of 4-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol (CID 58949095) is 4-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol.
What is the SMILES notation for 4-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol?
The canonical SMILES for 4-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol is COc1cc(CCNc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)ccc1O.
What is the InChIKey of 4-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol?
The InChIKey is QZLRYAGCKFPUAZ-WNKDZCFJSA-N. The full InChI is InChI=1S/C22H36N10O2/c1-34-19-6-13(2-3-18(19)33)4-5-27-20-28-21(31-9-14(23)7-15(24)10-31)30-22(29-20)32-11-16(25)8-17(26)12-32/h2-3,6,14-17,33H,4-5,7-12,23-26H2,1H3,(H,27,28,29,30)/t14-,15+,16-,17+.
What are the key properties of 4-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol?
4-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol has a molecular weight of 472.60 g/mol, XLogP of -1.03, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol is sourced from PubChem (CID 58949095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).