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

C21H32N10O2 — CID 58865182

IUPACmethyl 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(N2C[C@H](N)C[C@H](N)C2)nc(N2C[C@H](N)C[C@H](N)C2)n1
InChIInChI=1S/C21H32N10O2/c1-33-18(32)16-4-2-3-5-17(16)26-19-27-20(30-8-12(22)6-13(23)9-30)29-21(28-19)31-10-14(24)7-15(25)11-31/h2-5,12-15H,6-11,22-25H2,1H3,(H,26,27,28,29)/t12-,13+,14-,15+
InChIKeyANGVKEPRRPUGDQ-NMWPEEMBSA-N
MW456.56 g/mol
LogP-0.87
Rot. Bonds5

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

methyl 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 58865182) has the molecular formula C21H32N10O2 and a molecular weight of 456.56 g/mol. Its IUPAC name is methyl 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID58865182
Molecular FormulaC21H32N10O2
Molecular Weight456.56 g/mol
Exact Mass456.27
IUPAC Namemethyl 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(N2C[C@H](N)C[C@H](N)C2)nc(N2C[C@H](N)C[C@H](N)C2)n1
InChIInChI=1S/C21H32N10O2/c1-33-18(32)16-4-2-3-5-17(16)26-19-27-20(30-8-12(22)6-13(23)9-30)29-21(28-19)31-10-14(24)7-15(25)11-31/h2-5,12-15H,6-11,22-25H2,1H3,(H,26,27,28,29)/t12-,13+,14-,15+
InChIKeyANGVKEPRRPUGDQ-NMWPEEMBSA-N
XLogP-0.87
TPSA187.56 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 5-0.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate 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-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide
CID 21104222
ethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate
CID 58949392
ethyl 2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
CID 44899506
(3S,5R)-1-[4-[(3S)-3-aminopiperidin-1-yl]-6-(2-fluoroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 71171659
4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
CID 21104209
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-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]-2-hydroxy-4-methylbenzamide
CID 58949188
1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-[2-(trifluoromethyl)phenyl]hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 21104134
2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoic acid
CID 1288339
3-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]fluoren-9-one
CID 58949073
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate (CID 58865182) is methyl 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nc(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 methyl 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is ANGVKEPRRPUGDQ-NMWPEEMBSA-N. The full InChI is InChI=1S/C21H32N10O2/c1-33-18(32)16-4-2-3-5-17(16)26-19-27-20(30-8-12(22)6-13(23)9-30)29-21(28-19)31-10-14(24)7-15(25)11-31/h2-5,12-15H,6-11,22-25H2,1H3,(H,26,27,28,29)/t12-,13+,14-,15+.
What are the key properties of methyl 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate?
methyl 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 456.56 g/mol, XLogP of -0.87, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 58865182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).