2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol

C27H27FN4O2S — CID 166728426

IUPAC2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)C6C(F)C65)c4)c3)s2)CC1
InChIInChI=1S/C27H27FN4O2S/c1-32-9-6-18(7-10-32)26-31-14-21(35-26)19-12-20(25(29)30-13-19)34-15-17-4-2-3-16(11-17)5-8-27(33)22-23(27)24(22)28/h2-4,11-14,18,22-24,33H,6-7,9-10,15H2,1H3,(H2,29,30)
InChIKeyOAJOUICYKWKNFK-UHFFFAOYSA-N
MW490.60 g/mol
LogP3.86
Rot. Bonds5

About 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol

2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol (PubChem CID 166728426) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol.

Molecular Properties

Compound Name2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol
PubChem CID166728426
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC Name2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)C6C(F)C65)c4)c3)s2)CC1
InChIInChI=1S/C27H27FN4O2S/c1-32-9-6-18(7-10-32)26-31-14-21(35-26)19-12-20(25(29)30-13-19)34-15-17-4-2-3-16(11-17)5-8-27(33)22-23(27)24(22)28/h2-4,11-14,18,22-24,33H,6-7,9-10,15H2,1H3,(H2,29,30)
InChIKeyOAJOUICYKWKNFK-UHFFFAOYSA-N
XLogP3.86
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol?
The IUPAC name of 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol (CID 166728426) is 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol.
What is the SMILES notation for 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol?
The canonical SMILES for 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)C6C(F)C65)c4)c3)s2)CC1.
What is the InChIKey of 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol?
The InChIKey is OAJOUICYKWKNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-32-9-6-18(7-10-32)26-31-14-21(35-26)19-12-20(25(29)30-13-19)34-15-17-4-2-3-16(11-17)5-8-27(33)22-23(27)24(22)28/h2-4,11-14,18,22-24,33H,6-7,9-10,15H2,1H3,(H2,29,30).
What are the key properties of 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol?
2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol has a molecular weight of 490.60 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol is sourced from PubChem (CID 166728426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).