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

C27H36ClN11O — CID 58949351

IUPACN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chloro-5-methylphenyl]benzamide
SMILESCc1cc(NC(=O)c2ccccc2)c(Cl)cc1Nc1nc(N2C[C@H](N)C[C@H](N)C2)nc(N2C[C@H](N)C[C@H](N)C2)n1
InChIInChI=1S/C27H36ClN11O/c1-15-7-23(33-24(40)16-5-3-2-4-6-16)21(28)10-22(15)34-25-35-26(38-11-17(29)8-18(30)12-38)37-27(36-25)39-13-19(31)9-20(32)14-39/h2-7,10,17-20H,8-9,11-14,29-32H2,1H3,(H,33,40)(H,34,35,36,37)/t17-,18+,19-,20+
InChIKeyZCNGRSALOCCACO-FGYAAKKASA-N
MW566.11 g/mol
LogP1.56
Rot. Bonds6

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

N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chloro-5-methylphenyl]benzamide (PubChem CID 58949351) has the molecular formula C27H36ClN11O and a molecular weight of 566.11 g/mol. Its IUPAC name is N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chloro-5-methylphenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chloro-5-methylphenyl]benzamide
PubChem CID58949351
Molecular FormulaC27H36ClN11O
Molecular Weight566.11 g/mol
Exact Mass565.28
IUPAC NameN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chloro-5-methylphenyl]benzamide
SMILESCc1cc(NC(=O)c2ccccc2)c(Cl)cc1Nc1nc(N2C[C@H](N)C[C@H](N)C2)nc(N2C[C@H](N)C[C@H](N)C2)n1
InChIInChI=1S/C27H36ClN11O/c1-15-7-23(33-24(40)16-5-3-2-4-6-16)21(28)10-22(15)34-25-35-26(38-11-17(29)8-18(30)12-38)37-27(36-25)39-13-19(31)9-20(32)14-39/h2-7,10,17-20H,8-9,11-14,29-32H2,1H3,(H,33,40)(H,34,35,36,37)/t17-,18+,19-,20+
InChIKeyZCNGRSALOCCACO-FGYAAKKASA-N
XLogP1.56
TPSA190.36 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.11
LogP ≤ 51.56
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
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]-2,6-dichlorobenzamide
CID 58948990
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-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]naphthalene-2-carboxamide
CID 58949068
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[(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-methylphenyl]-2,4-dihydroxybenzamide
CID 58948952
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-(2,5-dichloro-4-methylphenyl)benzamide
CID 115761007
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
N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide
CID 58949120

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chloro-5-methylphenyl]benzamide?
The IUPAC name of 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) is N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chloro-5-methylphenyl]benzamide.
What is the SMILES notation for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chloro-5-methylphenyl]benzamide?
The canonical SMILES for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chloro-5-methylphenyl]benzamide is Cc1cc(NC(=O)c2ccccc2)c(Cl)cc1Nc1nc(N2C[C@H](N)C[C@H](N)C2)nc(N2C[C@H](N)C[C@H](N)C2)n1.
What is the InChIKey of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chloro-5-methylphenyl]benzamide?
The InChIKey is ZCNGRSALOCCACO-FGYAAKKASA-N. The full InChI is InChI=1S/C27H36ClN11O/c1-15-7-23(33-24(40)16-5-3-2-4-6-16)21(28)10-22(15)34-25-35-26(38-11-17(29)8-18(30)12-38)37-27(36-25)39-13-19(31)9-20(32)14-39/h2-7,10,17-20H,8-9,11-14,29-32H2,1H3,(H,33,40)(H,34,35,36,37)/t17-,18+,19-,20+.
What are the key properties of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chloro-5-methylphenyl]benzamide?
N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chloro-5-methylphenyl]benzamide has a molecular weight of 566.11 g/mol, XLogP of 1.56, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-chloro-5-methylphenyl]benzamide is sourced from PubChem (CID 58949351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).