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

C54H53FN8O4S2 — CID 166900649

IUPAC2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-[[3-[[3-[2-(2-hydroxy-2-bicyclo[1.1.0]butanyl)ethynyl]phenyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cc(C#CC5(O)C6C(F)C65)cc(Nc5ncc(-c6cnc(C7CCN(C)CC7)s6)cc5OCc5cccc(C#CC6(O)C7CC76)c5)c4)c3)s2)CC1
InChIInChI=1S/C54H53FN8O4S2/c1-62-14-8-35(9-15-62)51-59-27-44(68-51)37-22-42(49(56)57-25-37)66-30-34-19-32(7-13-54(65)46-47(54)48(46)55)20-39(21-34)61-50-43(67-29-33-5-3-4-31(18-33)6-12-53(64)40-24-41(40)53)23-38(26-58-50)45-28-60-52(69-45)36-10-16-63(2)17-11-36/h3-5,18-23,25-28,35-36,40-41,46-48,64-65H,8-11,14-17,24,29-30H2,1-2H3,(H2,56,57)(H,58,61)
InChIKeyULDAAZYFWGBKHT-UHFFFAOYSA-N
MW961.20 g/mol
LogP8.24
Rot. Bonds12

About 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-[[3-[[3-[2-(2-hydroxy-2-bicyclo[1.1.0]butanyl)ethynyl]phenyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]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]-5-[[3-[[3-[2-(2-hydroxy-2-bicyclo[1.1.0]butanyl)ethynyl]phenyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol (PubChem CID 166900649) has the molecular formula C54H53FN8O4S2 and a molecular weight of 961.20 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]-5-[[3-[[3-[2-(2-hydroxy-2-bicyclo[1.1.0]butanyl)ethynyl]phenyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]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]-5-[[3-[[3-[2-(2-hydroxy-2-bicyclo[1.1.0]butanyl)ethynyl]phenyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol
PubChem CID166900649
Molecular FormulaC54H53FN8O4S2
Molecular Weight961.20 g/mol
Exact Mass960.36
IUPAC Name2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-[[3-[[3-[2-(2-hydroxy-2-bicyclo[1.1.0]butanyl)ethynyl]phenyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol
SMILESCN1CCC(c2ncc(-c3cnc(N)c(OCc4cc(C#CC5(O)C6C(F)C65)cc(Nc5ncc(-c6cnc(C7CCN(C)CC7)s6)cc5OCc5cccc(C#CC6(O)C7CC76)c5)c4)c3)s2)CC1
InChIInChI=1S/C54H53FN8O4S2/c1-62-14-8-35(9-15-62)51-59-27-44(68-51)37-22-42(49(56)57-25-37)66-30-34-19-32(7-13-54(65)46-47(54)48(46)55)20-39(21-34)61-50-43(67-29-33-5-3-4-31(18-33)6-12-53(64)40-24-41(40)53)23-38(26-58-50)45-28-60-52(69-45)36-10-16-63(2)17-11-36/h3-5,18-23,25-28,35-36,40-41,46-48,64-65H,8-11,14-17,24,29-30H2,1-2H3,(H2,56,57)(H,58,61)
InChIKeyULDAAZYFWGBKHT-UHFFFAOYSA-N
XLogP8.24
TPSA155.01 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.20
LogP ≤ 58.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

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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]-5-[[3-[[3-[2-(2-hydroxy-2-bicyclo[1.1.0]butanyl)ethynyl]phenyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]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]-5-[[3-[[3-[2-(2-hydroxy-2-bicyclo[1.1.0]butanyl)ethynyl]phenyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol (CID 166900649) is 2-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-5-[[3-[[3-[2-(2-hydroxy-2-bicyclo[1.1.0]butanyl)ethynyl]phenyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]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]-5-[[3-[[3-[2-(2-hydroxy-2-bicyclo[1.1.0]butanyl)ethynyl]phenyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]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]-5-[[3-[[3-[2-(2-hydroxy-2-bicyclo[1.1.0]butanyl)ethynyl]phenyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cc(C#CC5(O)C6C(F)C65)cc(Nc5ncc(-c6cnc(C7CCN(C)CC7)s6)cc5OCc5cccc(C#CC6(O)C7CC76)c5)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]-5-[[3-[[3-[2-(2-hydroxy-2-bicyclo[1.1.0]butanyl)ethynyl]phenyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol?
The InChIKey is ULDAAZYFWGBKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H53FN8O4S2/c1-62-14-8-35(9-15-62)51-59-27-44(68-51)37-22-42(49(56)57-25-37)66-30-34-19-32(7-13-54(65)46-47(54)48(46)55)20-39(21-34)61-50-43(67-29-33-5-3-4-31(18-33)6-12-53(64)40-24-41(40)53)23-38(26-58-50)45-28-60-52(69-45)36-10-16-63(2)17-11-36/h3-5,18-23,25-28,35-36,40-41,46-48,64-65H,8-11,14-17,24,29-30H2,1-2H3,(H2,56,57)(H,58,61).
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]-5-[[3-[[3-[2-(2-hydroxy-2-bicyclo[1.1.0]butanyl)ethynyl]phenyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]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]-5-[[3-[[3-[2-(2-hydroxy-2-bicyclo[1.1.0]butanyl)ethynyl]phenyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol has a molecular weight of 961.20 g/mol, XLogP of 8.24, 12 rotatable bonds, 4 hydrogen bond donors, and 14 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]-5-[[3-[[3-[2-(2-hydroxy-2-bicyclo[1.1.0]butanyl)ethynyl]phenyl]methoxy]-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-2-pyridinyl]amino]phenyl]ethynyl]-4-fluorobicyclo[1.1.0]butan-2-ol is sourced from PubChem (CID 166900649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).