4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol

C25H28FN5O2S — CID 157136215

IUPAC4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cc(C#CC(C)(C)O)ncc4F)c3)s2)CC1
InChIInChI=1S/C25H28FN5O2S/c1-25(2,32)7-4-19-10-18(20(26)13-28-19)15-33-21-11-17(12-29-23(21)27)22-14-30-24(34-22)16-5-8-31(3)9-6-16/h10-14,16,32H,5-6,8-9,15H2,1-3H3,(H2,27,29)
InChIKeyKSJHEEFAJDSRIN-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.83
Rot. Bonds5

About 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol

4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol (PubChem CID 157136215) has the molecular formula C25H28FN5O2S and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol
PubChem CID157136215
Molecular FormulaC25H28FN5O2S
Molecular Weight481.60 g/mol
Exact Mass481.19
IUPAC Name4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cc(C#CC(C)(C)O)ncc4F)c3)s2)CC1
InChIInChI=1S/C25H28FN5O2S/c1-25(2,32)7-4-19-10-18(20(26)13-28-19)15-33-21-11-17(12-29-23(21)27)22-14-30-24(34-22)16-5-8-31(3)9-6-16/h10-14,16,32H,5-6,8-9,15H2,1-3H3,(H2,27,29)
InChIKeyKSJHEEFAJDSRIN-UHFFFAOYSA-N
XLogP3.83
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol (CID 157136215) is 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cc(C#CC(C)(C)O)ncc4F)c3)s2)CC1.
What is the InChIKey of 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The InChIKey is KSJHEEFAJDSRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2S/c1-25(2,32)7-4-19-10-18(20(26)13-28-19)15-33-21-11-17(12-29-23(21)27)22-14-30-24(34-22)16-5-8-31(3)9-6-16/h10-14,16,32H,5-6,8-9,15H2,1-3H3,(H2,27,29).
What are the key properties of 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol?
4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol has a molecular weight of 481.60 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-fluoro-2-pyridinyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 157136215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).