N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide

C27H37N11O3 — CID 21104046

IUPACN-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide
SMILESCOc1cccc(O)c1C(=O)Nc1ccc(Nc2nc(N3CC(N)CC(N)C3)nc(N3CC(N)CC(N)C3)n2)cc1
InChIInChI=1S/C27H37N11O3/c1-41-22-4-2-3-21(39)23(22)24(40)32-19-5-7-20(8-6-19)33-25-34-26(37-11-15(28)9-16(29)12-37)36-27(35-25)38-13-17(30)10-18(31)14-38/h2-8,15-18,39H,9-14,28-31H2,1H3,(H,32,40)(H,33,34,35,36)
InChIKeyYITDCTBOQFWHNZ-UHFFFAOYSA-N
MW563.67 g/mol
LogP0.31
Rot. Bonds7

About N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide

N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide (PubChem CID 21104046) has the molecular formula C27H37N11O3 and a molecular weight of 563.67 g/mol. Its IUPAC name is N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide
PubChem CID21104046
Molecular FormulaC27H37N11O3
Molecular Weight563.67 g/mol
Exact Mass563.31
IUPAC NameN-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide
SMILESCOc1cccc(O)c1C(=O)Nc1ccc(Nc2nc(N3CC(N)CC(N)C3)nc(N3CC(N)CC(N)C3)n2)cc1
InChIInChI=1S/C27H37N11O3/c1-41-22-4-2-3-21(39)23(22)24(40)32-19-5-7-20(8-6-19)33-25-34-26(37-11-15(28)9-16(29)12-37)36-27(35-25)38-13-17(30)10-18(31)14-38/h2-8,15-18,39H,9-14,28-31H2,1H3,(H,32,40)(H,33,34,35,36)
InChIKeyYITDCTBOQFWHNZ-UHFFFAOYSA-N
XLogP0.31
TPSA219.82 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 50.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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Related Compounds

4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
CID 21104209
N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2,6-dichlorobenzamide
CID 58948990
N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride
CID 45263750
N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-5-bromo-2-hydroxybenzamide
CID 58949417
N-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide
CID 21104222
4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chlorophenyl)-2-hydroxybenzamide
CID 58948965
4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 11786871
N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 21104047
ethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate
CID 58949392
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
2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
CID 58949112
N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-3-chloro-2-hydroxybenzamide
CID 58948877

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide?
The IUPAC name of N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide (CID 21104046) is N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide.
What is the SMILES notation for N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide?
The canonical SMILES for N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide is COc1cccc(O)c1C(=O)Nc1ccc(Nc2nc(N3CC(N)CC(N)C3)nc(N3CC(N)CC(N)C3)n2)cc1.
What is the InChIKey of N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide?
The InChIKey is YITDCTBOQFWHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N11O3/c1-41-22-4-2-3-21(39)23(22)24(40)32-19-5-7-20(8-6-19)33-25-34-26(37-11-15(28)9-16(29)12-37)36-27(35-25)38-13-17(30)10-18(31)14-38/h2-8,15-18,39H,9-14,28-31H2,1H3,(H,32,40)(H,33,34,35,36).
What are the key properties of N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide?
N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide has a molecular weight of 563.67 g/mol, XLogP of 0.31, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide is sourced from PubChem (CID 21104046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).