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

C26H35N11O — CID 58949112

IUPAC2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccccc3C(=O)Nc3ccccc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C26H35N11O/c27-16-10-17(28)13-36(12-16)25-33-24(34-26(35-25)37-14-18(29)11-19(30)15-37)32-22-9-5-4-8-21(22)23(38)31-20-6-2-1-3-7-20/h1-9,16-19H,10-15,27-30H2,(H,31,38)(H,32,33,34,35)/t16-,17+,18-,19+
InChIKeyPGRQTPOKULQJIR-QGFMHUBQSA-N
MW517.64 g/mol
LogP0.60
Rot. Bonds6

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

2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide (PubChem CID 58949112) has the molecular formula C26H35N11O and a molecular weight of 517.64 g/mol. Its IUPAC name is 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide.

Molecular Properties

Compound Name2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
PubChem CID58949112
Molecular FormulaC26H35N11O
Molecular Weight517.64 g/mol
Exact Mass517.30
IUPAC Name2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccccc3C(=O)Nc3ccccc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C26H35N11O/c27-16-10-17(28)13-36(12-16)25-33-24(34-26(35-25)37-14-18(29)11-19(30)15-37)32-22-9-5-4-8-21(22)23(38)31-20-6-2-1-3-7-20/h1-9,16-19H,10-15,27-30H2,(H,31,38)(H,32,33,34,35)/t16-,17+,18-,19+
InChIKeyPGRQTPOKULQJIR-QGFMHUBQSA-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

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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
methyl 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate
CID 58865182
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(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 21104047
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
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[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-3-hydroxyphenyl]-2-hydroxy-3-nitrobenzamide;hydrochloride
CID 158566010
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
4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,3-dichlorophenyl)-2-hydroxybenzamide
CID 58948923
N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chloro-5-methylphenyl]benzamide
CID 58949351
N-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide
CID 21104222

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide?
The IUPAC name of 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide (CID 58949112) is 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide.
What is the SMILES notation for 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide?
The canonical SMILES for 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccccc3C(=O)Nc3ccccc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide?
The InChIKey is PGRQTPOKULQJIR-QGFMHUBQSA-N. The full InChI is InChI=1S/C26H35N11O/c27-16-10-17(28)13-36(12-16)25-33-24(34-26(35-25)37-14-18(29)11-19(30)15-37)32-22-9-5-4-8-21(22)23(38)31-20-6-2-1-3-7-20/h1-9,16-19H,10-15,27-30H2,(H,31,38)(H,32,33,34,35)/t16-,17+,18-,19+.
What are the key properties of 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide?
2-[[4,6-bis[(3S,5R)-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 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide is sourced from PubChem (CID 58949112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).