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

C26H33F2N11O2 — CID 11180600

IUPAC4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc(F)c(F)c4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C26H33F2N11O2/c27-20-4-2-17(7-21(20)28)33-23(41)19-3-1-18(8-22(19)40)34-24-35-25(38-9-13(29)5-14(30)10-38)37-26(36-24)39-11-15(31)6-16(32)12-39/h1-4,7-8,13-16,40H,5-6,9-12,29-32H2,(H,33,41)(H,34,35,36,37)/t13-,14+,15-,16+
InChIKeyXTSRJJNMKAIDDE-GEEKYZPCSA-N
MW569.62 g/mol
LogP0.58
Rot. Bonds6

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

4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide (PubChem CID 11180600) has the molecular formula C26H33F2N11O2 and a molecular weight of 569.62 g/mol. Its IUPAC name is 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide.

Molecular Properties

Compound Name4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide
PubChem CID11180600
Molecular FormulaC26H33F2N11O2
Molecular Weight569.62 g/mol
Exact Mass569.28
IUPAC Name4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc(F)c(F)c4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C26H33F2N11O2/c27-20-4-2-17(7-21(20)28)33-23(41)19-3-1-18(8-22(19)40)34-24-35-25(38-9-13(29)5-14(30)10-38)37-26(36-24)39-11-15(31)6-16(32)12-39/h1-4,7-8,13-16,40H,5-6,9-12,29-32H2,(H,33,41)(H,34,35,36,37)/t13-,14+,15-,16+
InChIKeyXTSRJJNMKAIDDE-GEEKYZPCSA-N
XLogP0.58
TPSA210.59 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 50.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide?
The IUPAC name of 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide (CID 11180600) is 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide.
What is the SMILES notation for 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide?
The canonical SMILES for 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc(F)c(F)c4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide?
The InChIKey is XTSRJJNMKAIDDE-GEEKYZPCSA-N. The full InChI is InChI=1S/C26H33F2N11O2/c27-20-4-2-17(7-21(20)28)33-23(41)19-3-1-18(8-22(19)40)34-24-35-25(38-9-13(29)5-14(30)10-38)37-26(36-24)39-11-15(31)6-16(32)12-39/h1-4,7-8,13-16,40H,5-6,9-12,29-32H2,(H,33,41)(H,34,35,36,37)/t13-,14+,15-,16+.
What are the key properties of 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide?
4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide has a molecular weight of 569.62 g/mol, XLogP of 0.58, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(3,4-difluorophenyl)-2-hydroxybenzamide is sourced from PubChem (CID 11180600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).