3-[(4-tert-butylphenyl)methoxy]-2-(5,6-diamino-4-piperidin-3-yl-2-pyridinyl)phenol

C27H34N4O2 — CID 136634040

IUPAC3-[(4-tert-butylphenyl)methoxy]-2-(5,6-diamino-4-piperidin-3-yl-2-pyridinyl)phenol
SMILESCC(C)(C)c1ccc(COc2cccc(O)c2-c2cc(C3CCCNC3)c(N)c(N)n2)cc1
InChIInChI=1S/C27H34N4O2/c1-27(2,3)19-11-9-17(10-12-19)16-33-23-8-4-7-22(32)24(23)21-14-20(25(28)26(29)31-21)18-6-5-13-30-15-18/h4,7-12,14,18,30,32H,5-6,13,15-16,28H2,1-3H3,(H2,29,31)
InChIKeyIYVXAYNJJLQYRL-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.96
Rot. Bonds5

About 3-[(4-tert-butylphenyl)methoxy]-2-(5,6-diamino-4-piperidin-3-yl-2-pyridinyl)phenol

3-[(4-tert-butylphenyl)methoxy]-2-(5,6-diamino-4-piperidin-3-yl-2-pyridinyl)phenol (PubChem CID 136634040) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methoxy]-2-(5,6-diamino-4-piperidin-3-yl-2-pyridinyl)phenol.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methoxy]-2-(5,6-diamino-4-piperidin-3-yl-2-pyridinyl)phenol
PubChem CID136634040
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name3-[(4-tert-butylphenyl)methoxy]-2-(5,6-diamino-4-piperidin-3-yl-2-pyridinyl)phenol
SMILESCC(C)(C)c1ccc(COc2cccc(O)c2-c2cc(C3CCCNC3)c(N)c(N)n2)cc1
InChIInChI=1S/C27H34N4O2/c1-27(2,3)19-11-9-17(10-12-19)16-33-23-8-4-7-22(32)24(23)21-14-20(25(28)26(29)31-21)18-6-5-13-30-15-18/h4,7-12,14,18,30,32H,5-6,13,15-16,28H2,1-3H3,(H2,29,31)
InChIKeyIYVXAYNJJLQYRL-UHFFFAOYSA-N
XLogP4.96
TPSA106.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-amino-5-(hydroxymethyl)-4-piperidin-3-yl-2-pyridinyl]-3-phenylmethoxyphenol;methane
CID 157188587
2-amino-6-(2-hydroxy-6-phenylmethoxyphenyl)-4-piperidin-3-ylpyridine-3-carbaldehyde;hydrochloride
CID 135550596
2-[6-amino-5-(hydroxymethyl)-4-piperidin-3-yl-2-pyridinyl]-3-(2,2-dimethylpropoxy)phenol
CID 135453352
2-amino-6-[2-hydroxy-6-[(4-methylphenyl)methoxy]phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 169430295
2-(2-amino-6-piperidin-3-ylpyrimidin-4-yl)-3-phenylmethoxyphenol
CID 142686963
2-amino-6-[2-hydroxy-6-(naphthalen-2-ylmethoxy)phenyl]-4-piperidin-3-ylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 160960323
2-(2-amino-6-piperidin-3-ylpyrimidin-4-yl)-3-ethoxyphenol;dihydrochloride
CID 135618266
2-(2-amino-6-piperidin-3-ylpyrimidin-4-yl)-3-butoxyphenol
CID 142686901
2-(2-amino-6-piperidin-3-ylpyrimidin-4-yl)-3-(cyclopropylmethoxy)phenol
CID 135481185
2-(2-amino-6-piperidin-3-ylpyrimidin-4-yl)-3-(cyclopropylmethoxy)phenol;hydrochloride
CID 142686934
7-[2-(cyclopropylmethoxy)-6-hydroxyphenyl]-5-piperidin-3-yl-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one;ethane
CID 142804159
2-(2-amino-6-piperidin-3-ylpyrimidin-4-yl)-3-(2-phenoxypropoxy)phenol
CID 135461062

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methoxy]-2-(5,6-diamino-4-piperidin-3-yl-2-pyridinyl)phenol?
The IUPAC name of 3-[(4-tert-butylphenyl)methoxy]-2-(5,6-diamino-4-piperidin-3-yl-2-pyridinyl)phenol (CID 136634040) is 3-[(4-tert-butylphenyl)methoxy]-2-(5,6-diamino-4-piperidin-3-yl-2-pyridinyl)phenol.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methoxy]-2-(5,6-diamino-4-piperidin-3-yl-2-pyridinyl)phenol?
The canonical SMILES for 3-[(4-tert-butylphenyl)methoxy]-2-(5,6-diamino-4-piperidin-3-yl-2-pyridinyl)phenol is CC(C)(C)c1ccc(COc2cccc(O)c2-c2cc(C3CCCNC3)c(N)c(N)n2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methoxy]-2-(5,6-diamino-4-piperidin-3-yl-2-pyridinyl)phenol?
The InChIKey is IYVXAYNJJLQYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-27(2,3)19-11-9-17(10-12-19)16-33-23-8-4-7-22(32)24(23)21-14-20(25(28)26(29)31-21)18-6-5-13-30-15-18/h4,7-12,14,18,30,32H,5-6,13,15-16,28H2,1-3H3,(H2,29,31).
What are the key properties of 3-[(4-tert-butylphenyl)methoxy]-2-(5,6-diamino-4-piperidin-3-yl-2-pyridinyl)phenol?
3-[(4-tert-butylphenyl)methoxy]-2-(5,6-diamino-4-piperidin-3-yl-2-pyridinyl)phenol has a molecular weight of 446.60 g/mol, XLogP of 4.96, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methoxy]-2-(5,6-diamino-4-piperidin-3-yl-2-pyridinyl)phenol is sourced from PubChem (CID 136634040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).