[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

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 CID: 174098262
• Molecular Formula: C26H33N5O4
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.25
• 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
• SMILES: CN1CCC(/N=C/C(=CN)c2cnc(N)c(OC(O)(O)c3cccc(C#CC(C)(C)O)c3)c2)CC1
• InChI: 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+
• InChIKey: HCZODOFHQPSTOP-GJGLKSGMSA-N
• XLogP: 1.42
• TPSA: 150.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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'}

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).