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

C26H35N11O — CID 21104209

IUPAC4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
SMILESNC1CC(N)CN(c2nc(Nc3ccc(C(=O)Nc4ccccc4)cc3)nc(N3CC(N)CC(N)C3)n2)C1
InChIInChI=1S/C26H35N11O/c27-17-10-18(28)13-36(12-17)25-33-24(34-26(35-25)37-14-19(29)11-20(30)15-37)32-22-8-6-16(7-9-22)23(38)31-21-4-2-1-3-5-21/h1-9,17-20H,10-15,27-30H2,(H,31,38)(H,32,33,34,35)
InChIKeyRTQRYARBIQRBMM-UHFFFAOYSA-N
MW517.64 g/mol
LogP0.60
Rot. Bonds6

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

4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide (PubChem CID 21104209) has the molecular formula C26H35N11O and a molecular weight of 517.64 g/mol. Its IUPAC name is 4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
PubChem CID21104209
Molecular FormulaC26H35N11O
Molecular Weight517.64 g/mol
Exact Mass517.30
IUPAC Name4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
SMILESNC1CC(N)CN(c2nc(Nc3ccc(C(=O)Nc4ccccc4)cc3)nc(N3CC(N)CC(N)C3)n2)C1
InChIInChI=1S/C26H35N11O/c27-17-10-18(28)13-36(12-17)25-33-24(34-26(35-25)37-14-19(29)11-20(30)15-37)32-22-8-6-16(7-9-22)23(38)31-21-4-2-1-3-5-21/h1-9,17-20H,10-15,27-30H2,(H,31,38)(H,32,33,34,35)
InChIKeyRTQRYARBIQRBMM-UHFFFAOYSA-N
XLogP0.60
TPSA190.36 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 50.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

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Related Compounds

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[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride
CID 45263750
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
N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]naphthalene-2-carboxamide
CID 58949068
3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-fluoro-3-oxo-N-phenylpropanamide
CID 87828316
N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide
CID 21104046
ethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate
CID 58949392
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-[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
N-[4-[[4-(3-aminoazetidin-1-yl)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide;hydrochloride
CID 169429244
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
(3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-phenylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 58949081

Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide?
The IUPAC name of 4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide (CID 21104209) is 4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide.
What is the SMILES notation for 4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide?
The canonical SMILES for 4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide is NC1CC(N)CN(c2nc(Nc3ccc(C(=O)Nc4ccccc4)cc3)nc(N3CC(N)CC(N)C3)n2)C1.
What is the InChIKey of 4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide?
The InChIKey is RTQRYARBIQRBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N11O/c27-17-10-18(28)13-36(12-17)25-33-24(34-26(35-25)37-14-19(29)11-20(30)15-37)32-22-8-6-16(7-9-22)23(38)31-21-4-2-1-3-5-21/h1-9,17-20H,10-15,27-30H2,(H,31,38)(H,32,33,34,35).
What are the key properties of 4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide?
4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide has a molecular weight of 517.64 g/mol, XLogP of 0.60, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide is sourced from PubChem (CID 21104209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).