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Tirbanibulin

C26H29N3O3 — CID 23635314

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIInChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30)
InChIKeyHUNGUWOZPQBXGX-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.32
Rot. Bonds9

About Tirbanibulin

Tirbanibulin (PubChem CID 23635314) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameTirbanibulin
PubChem CID23635314
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC NameN-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide
SMILESO=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIInChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30)
InChIKeyHUNGUWOZPQBXGX-UHFFFAOYSA-N
XLogP3.32
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 2352168
2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]ethoxy]phenyl]pyridin-2-yl]-N-(phenylmethyl)ethanamide
CID 155925939
N-(pyridin-4-yl)-9H-xanthene-9-carboxamide
CID 659939
Nalpha-[trans-4-(Aminomethyl)cyclohexane-1-Carbonyl]-N-Octyl-O-[(Pyridin-4-Yl)methyl]-L-Tyrosinamide
CID 10697355
4-fluoro-3-[2-(4-fluorophenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396290
4-fluoro-3-[2-(4-methoxyphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396291
4-fluoro-3-[2-(4-methylphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396292
N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
CID 122707126
1-(4-methoxybenzyl)-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide
CID 24790246

Frequently Asked Questions

What is the IUPAC name of Tirbanibulin?
The IUPAC name of Tirbanibulin (CID 23635314) is N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for Tirbanibulin?
The canonical SMILES for Tirbanibulin is O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1.
What is the InChIKey of Tirbanibulin?
The InChIKey is HUNGUWOZPQBXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30).
What are the key properties of Tirbanibulin?
Tirbanibulin has a molecular weight of 431.54 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tirbanibulin is sourced from PubChem (CID 23635314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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