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

C26H33Cl2N11O2 — CID 58948923

IUPAC4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,3-dichlorophenyl)-2-hydroxybenzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4cccc(Cl)c4Cl)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C26H33Cl2N11O2/c27-19-2-1-3-20(22(19)28)34-23(41)18-5-4-17(8-21(18)40)33-24-35-25(38-9-13(29)6-14(30)10-38)37-26(36-24)39-11-15(31)7-16(32)12-39/h1-5,8,13-16,40H,6-7,9-12,29-32H2,(H,34,41)(H,33,35,36,37)/t13-,14+,15-,16+
InChIKeyKAVRKWQKPJBGCI-GEEKYZPCSA-N
MW602.53 g/mol
LogP1.61
Rot. Bonds6

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

4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,3-dichlorophenyl)-2-hydroxybenzamide (PubChem CID 58948923) has the molecular formula C26H33Cl2N11O2 and a molecular weight of 602.53 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-(2,3-dichlorophenyl)-2-hydroxybenzamide.

Molecular Properties

Compound Name4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,3-dichlorophenyl)-2-hydroxybenzamide
PubChem CID58948923
Molecular FormulaC26H33Cl2N11O2
Molecular Weight602.53 g/mol
Exact Mass601.22
IUPAC Name4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,3-dichlorophenyl)-2-hydroxybenzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4cccc(Cl)c4Cl)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C26H33Cl2N11O2/c27-19-2-1-3-20(22(19)28)34-23(41)18-5-4-17(8-21(18)40)33-24-35-25(38-9-13(29)6-14(30)10-38)37-26(36-24)39-11-15(31)7-16(32)12-39/h1-5,8,13-16,40H,6-7,9-12,29-32H2,(H,34,41)(H,33,35,36,37)/t13-,14+,15-,16+
InChIKeyKAVRKWQKPJBGCI-GEEKYZPCSA-N
XLogP1.61
TPSA210.59 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.53
LogP ≤ 51.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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Related Compounds

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
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
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
N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide
CID 58948952
N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide
CID 24857898
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-(3-aminoazetidin-1-yl)-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide;hydrochloride
CID 169429244
N-[4-[[4-[(2R,4R)-4-amino-2-(aminomethyl)pyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-chlorobenzamide
CID 11433034
(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride
CID 169426364
N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 11215560
N-(4-chlorophenyl)-4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide
CID 58865197
2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
CID 58949112

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-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-2-hydroxybenzamide (CID 58948923) is 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-2-hydroxybenzamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4cccc(Cl)c4Cl)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-(2,3-dichlorophenyl)-2-hydroxybenzamide?
The InChIKey is KAVRKWQKPJBGCI-GEEKYZPCSA-N. The full InChI is InChI=1S/C26H33Cl2N11O2/c27-19-2-1-3-20(22(19)28)34-23(41)18-5-4-17(8-21(18)40)33-24-35-25(38-9-13(29)6-14(30)10-38)37-26(36-24)39-11-15(31)7-16(32)12-39/h1-5,8,13-16,40H,6-7,9-12,29-32H2,(H,34,41)(H,33,35,36,37)/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-(2,3-dichlorophenyl)-2-hydroxybenzamide?
4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,3-dichlorophenyl)-2-hydroxybenzamide has a molecular weight of 602.53 g/mol, XLogP of 1.61, 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-(2,3-dichlorophenyl)-2-hydroxybenzamide is sourced from PubChem (CID 58948923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).