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

C22H34N10O2 — CID 58949392

IUPACethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)cc1
InChIInChI=1S/C22H34N10O2/c1-2-34-19(33)13-3-5-18(6-4-13)27-20-28-21(31-9-14(23)7-15(24)10-31)30-22(29-20)32-11-16(25)8-17(26)12-32/h3-6,14-17H,2,7-12,23-26H2,1H3,(H,27,28,29,30)/t14-,15+,16-,17+
InChIKeyARVSZEIRHJQDDR-WNKDZCFJSA-N
MW470.58 g/mol
LogP-0.48
Rot. Bonds6

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

ethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 58949392) has the molecular formula C22H34N10O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is ethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID58949392
Molecular FormulaC22H34N10O2
Molecular Weight470.58 g/mol
Exact Mass470.29
IUPAC Nameethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)cc1
InChIInChI=1S/C22H34N10O2/c1-2-34-19(33)13-3-5-18(6-4-13)27-20-28-21(31-9-14(23)7-15(24)10-31)30-22(29-20)32-11-16(25)8-17(26)12-32/h3-6,14-17H,2,7-12,23-26H2,1H3,(H,27,28,29,30)/t14-,15+,16-,17+
InChIKeyARVSZEIRHJQDDR-WNKDZCFJSA-N
XLogP-0.48
TPSA187.56 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze ethyl 4-[[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

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
ethyl 4-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzoate;hydrochloride
CID 18580234
4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
CID 21104209
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
ethyl 4-[[4-[4-[4,6-bis(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]cyclohexyl]-6-(4-ethoxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 57313597
(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride
CID 161022740
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
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-[(2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide
CID 58949100
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-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide
CID 21104222
N-(2-chlorophenyl)-3-[4-[[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxopropanamide
CID 87837007

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate (CID 58949392) is ethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)cc1.
What is the InChIKey of ethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is ARVSZEIRHJQDDR-WNKDZCFJSA-N. The full InChI is InChI=1S/C22H34N10O2/c1-2-34-19(33)13-3-5-18(6-4-13)27-20-28-21(31-9-14(23)7-15(24)10-31)30-22(29-20)32-11-16(25)8-17(26)12-32/h3-6,14-17H,2,7-12,23-26H2,1H3,(H,27,28,29,30)/t14-,15+,16-,17+.
What are the key properties of ethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 470.58 g/mol, XLogP of -0.48, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 58949392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).