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

C22H36N10O2 — CID 21103862

IUPAC4-[2-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol
SMILESCOc1cc(CCNc2nc(N3CC(N)CC(N)C3)nc(N3CC(N)CC(N)C3)n2)ccc1O
InChIInChI=1S/C22H36N10O2/c1-34-19-6-13(2-3-18(19)33)4-5-27-20-28-21(31-9-14(23)7-15(24)10-31)30-22(29-20)32-11-16(25)8-17(26)12-32/h2-3,6,14-17,33H,4-5,7-12,23-26H2,1H3,(H,27,28,29,30)
InChIKeyQZLRYAGCKFPUAZ-UHFFFAOYSA-N
MW472.60 g/mol
LogP-1.03
Rot. Bonds7

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

4-[2-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol (PubChem CID 21103862) has the molecular formula C22H36N10O2 and a molecular weight of 472.60 g/mol. Its IUPAC name is 4-[2-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[2-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol
PubChem CID21103862
Molecular FormulaC22H36N10O2
Molecular Weight472.60 g/mol
Exact Mass472.30
IUPAC Name4-[2-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol
SMILESCOc1cc(CCNc2nc(N3CC(N)CC(N)C3)nc(N3CC(N)CC(N)C3)n2)ccc1O
InChIInChI=1S/C22H36N10O2/c1-34-19-6-13(2-3-18(19)33)4-5-27-20-28-21(31-9-14(23)7-15(24)10-31)30-22(29-20)32-11-16(25)8-17(26)12-32/h2-3,6,14-17,33H,4-5,7-12,23-26H2,1H3,(H,27,28,29,30)
InChIKeyQZLRYAGCKFPUAZ-UHFFFAOYSA-N
XLogP-1.03
TPSA190.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500472.60
LogP ≤ 5-1.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 975498
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-di-1-piperidinyl-1,3,5-triazin-2-amine
CID 1303751
4-(2-{4-[(3-Benzo[1,3]dioxol-5-yl-propyl)-methyl-amino]-6-piperazin-1-yl-[1,3,5]triazin-2-ylamino}-ethyl)-phenol
CID 10983822
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 1296537
2-N-benzyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3,5-triazine-2,4-diamine
CID 46850266
2-[[4-[2-(3,4-Dimethoxyphenyl)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol
CID 3239498
6-[4-[3,3-bis(3,4-dimethoxyphenyl)propylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
CID 14950925
2-{4-Chloro-6-[2-(3,4-dimethoxy-phenyl)-ethylamino]-[1,3,5]triazin-2-ylamino}-2-methyl-propan-1-ol
CID 1079427
2-[(4-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpropan-1-ol
CID 3242147
4-(4-benzylpiperidin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-1,3,5-triazin-2-amine
CID 22332040
2-[[4-[2-(3,4-Dimethoxyphenyl)ethylamino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]amino]-2-methylpropan-1-ol
CID 126457005
6-[2-(3,4-Dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine
CID 175999085

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol?
The IUPAC name of 4-[2-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol (CID 21103862) is 4-[2-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol.
What is the SMILES notation for 4-[2-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol?
The canonical SMILES for 4-[2-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol is COc1cc(CCNc2nc(N3CC(N)CC(N)C3)nc(N3CC(N)CC(N)C3)n2)ccc1O.
What is the InChIKey of 4-[2-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol?
The InChIKey is QZLRYAGCKFPUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N10O2/c1-34-19-6-13(2-3-18(19)33)4-5-27-20-28-21(31-9-14(23)7-15(24)10-31)30-22(29-20)32-11-16(25)8-17(26)12-32/h2-3,6,14-17,33H,4-5,7-12,23-26H2,1H3,(H,27,28,29,30).
What are the key properties of 4-[2-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol?
4-[2-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol has a molecular weight of 472.60 g/mol, XLogP of -1.03, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]-2-methoxyphenol is sourced from PubChem (CID 21103862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).