[2-amino-5-[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxy-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanediol

C26H33N5O4 — CID 174098262

IUPAC[2-amino-5-[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxy-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanediol
SMILESCN1CCC(/N=C/C(=CN)c2cnc(N)c(OC(O)(O)c3cccc(C#CC(C)(C)O)c3)c2)CC1
InChIInChI=1S/C26H33N5O4/c1-25(2,32)10-7-18-5-4-6-21(13-18)26(33,34)35-23-14-19(16-30-24(23)28)20(15-27)17-29-22-8-11-31(3)12-9-22/h4-6,13-17,22,32-34H,8-9,11-12,27H2,1-3H3,(H2,28,30)/b20-15?,29-17+
InChIKeyHCZODOFHQPSTOP-GJGLKSGMSA-N
MW479.58 g/mol
LogP1.42
Rot. Bonds6

About [2-amino-5-[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxy-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanediol

[2-amino-5-[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxy-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanediol (PubChem CID 174098262) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is [2-amino-5-[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxy-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanediol.

Molecular Properties

Compound Name[2-amino-5-[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxy-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanediol
PubChem CID174098262
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name[2-amino-5-[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxy-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanediol
SMILESCN1CCC(/N=C/C(=CN)c2cnc(N)c(OC(O)(O)c3cccc(C#CC(C)(C)O)c3)c2)CC1
InChIInChI=1S/C26H33N5O4/c1-25(2,32)10-7-18-5-4-6-21(13-18)26(33,34)35-23-14-19(16-30-24(23)28)20(15-27)17-29-22-8-11-31(3)12-9-22/h4-6,13-17,22,32-34H,8-9,11-12,27H2,1-3H3,(H2,28,30)/b20-15?,29-17+
InChIKeyHCZODOFHQPSTOP-GJGLKSGMSA-N
XLogP1.42
TPSA150.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[[2-Amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol
CID 161084314
4-[3-[[2-Amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol
CID 170445259
(R)-[[(2R)-2-aminopropyl]-propylamino]-[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]phenyl]methanol
CID 89864928
4-[6-Amino-5-[1-(3-fluoro-2,6-dimethylphenyl)ethenoxy]-3-pyridinyl]-2-methylbut-3-yn-2-ol
CID 163525449
1-[6-amino-5-[[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methoxy]-3-pyridinyl]ethyl N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboximidothioate
CID 167134923
4-[4-fluoro-3-[[2-(methylamino)-5-[(1E)-1-[methyl-(1-methylpiperidin-4-yl)amino]buta-1,3-dien-2-yl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
CID 170056986
[2-Amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[2-fluoro-5-[2-(1-hydroxycyclopropyl)ethynyl]phenyl]methanediol
CID 170090678
[2-Amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxy-[3-[2-(2-fluoro-1-hydroxycyclopropyl)ethynyl]phenyl]methanediol
CID 170093253
1-[2-[3-[[2-Amino-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-2-fluorocyclopropan-1-ol
CID 170445252
1-[2-[3-[[2-Amino-5-[1-amino-3-(oxan-4-ylimino)prop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol
CID 174018940
4-[3-[[2-Amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]-2-methylbut-3-yn-2-ol
CID 174097943
1-[2-[3-[[2-Amino-5-[1-amino-3-(1-hydroxypiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol
CID 174097950

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxy-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanediol?
The IUPAC name of [2-amino-5-[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxy-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanediol (CID 174098262) is [2-amino-5-[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxy-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanediol.
What is the SMILES notation for [2-amino-5-[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxy-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanediol?
The canonical SMILES for [2-amino-5-[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxy-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanediol is CN1CCC(/N=C/C(=CN)c2cnc(N)c(OC(O)(O)c3cccc(C#CC(C)(C)O)c3)c2)CC1.
What is the InChIKey of [2-amino-5-[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxy-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanediol?
The InChIKey is HCZODOFHQPSTOP-GJGLKSGMSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-25(2,32)10-7-18-5-4-6-21(13-18)26(33,34)35-23-14-19(16-30-24(23)28)20(15-27)17-29-22-8-11-31(3)12-9-22/h4-6,13-17,22,32-34H,8-9,11-12,27H2,1-3H3,(H2,28,30)/b20-15?,29-17+.
What are the key properties of [2-amino-5-[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxy-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanediol?
[2-amino-5-[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxy-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanediol has a molecular weight of 479.58 g/mol, XLogP of 1.42, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[1-amino-3-(1-methylpiperidin-4-yl)iminoprop-1-en-2-yl]-3-pyridinyl]oxy-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanediol is sourced from PubChem (CID 174098262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).