4-[3-[[2-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)anilino]-5-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol

C51H55N7O4S — CID 166900709

IUPAC4-[3-[[2-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)anilino]-5-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)c1ncc(-c2cnc(N)c(OCc3cc(C#CC(C)(C)O)cc(Nc4ncc(-c5ccc(C6CCN(C)CC6)cn5)cc4OCc4cccc(C#CC(C)(C)O)c4)c3)c2)s1
InChIInChI=1S/C51H55N7O4S/c1-33(2)49-56-30-46(63-49)41-26-44(47(52)54-29-41)61-32-37-22-35(14-18-51(5,6)60)23-42(24-37)57-48-45(62-31-36-10-8-9-34(21-36)13-17-50(3,4)59)25-40(28-55-48)43-12-11-39(27-53-43)38-15-19-58(7)20-16-38/h8-12,21-30,33,38,59-60H,15-16,19-20,31-32H2,1-7H3,(H2,52,54)(H,55,57)
InChIKeyANDROSDYOCBMSV-UHFFFAOYSA-N
MW862.11 g/mol
LogP9.32
Rot. Bonds12

About 4-[3-[[2-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)anilino]-5-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol

4-[3-[[2-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)anilino]-5-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 166900709) has the molecular formula C51H55N7O4S and a molecular weight of 862.11 g/mol. Its IUPAC name is 4-[3-[[2-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)anilino]-5-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[[2-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)anilino]-5-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID166900709
Molecular FormulaC51H55N7O4S
Molecular Weight862.11 g/mol
Exact Mass861.40
IUPAC Name4-[3-[[2-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)anilino]-5-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)c1ncc(-c2cnc(N)c(OCc3cc(C#CC(C)(C)O)cc(Nc4ncc(-c5ccc(C6CCN(C)CC6)cn5)cc4OCc4cccc(C#CC(C)(C)O)c4)c3)c2)s1
InChIInChI=1S/C51H55N7O4S/c1-33(2)49-56-30-46(63-49)41-26-44(47(52)54-29-41)61-32-37-22-35(14-18-51(5,6)60)23-42(24-37)57-48-45(62-31-36-10-8-9-34(21-36)13-17-50(3,4)59)25-40(28-55-48)43-12-11-39(27-53-43)38-15-19-58(7)20-16-38/h8-12,21-30,33,38,59-60H,15-16,19-20,31-32H2,1-7H3,(H2,52,54)(H,55,57)
InChIKeyANDROSDYOCBMSV-UHFFFAOYSA-N
XLogP9.32
TPSA151.77 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.11
LogP ≤ 59.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-[3-[[2-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)anilino]-5-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)anilino]-5-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[[2-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)anilino]-5-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol (CID 166900709) is 4-[3-[[2-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)anilino]-5-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[[2-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)anilino]-5-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[[2-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)anilino]-5-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol is CC(C)c1ncc(-c2cnc(N)c(OCc3cc(C#CC(C)(C)O)cc(Nc4ncc(-c5ccc(C6CCN(C)CC6)cn5)cc4OCc4cccc(C#CC(C)(C)O)c4)c3)c2)s1.
What is the InChIKey of 4-[3-[[2-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)anilino]-5-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is ANDROSDYOCBMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55N7O4S/c1-33(2)49-56-30-46(63-49)41-26-44(47(52)54-29-41)61-32-37-22-35(14-18-51(5,6)60)23-42(24-37)57-48-45(62-31-36-10-8-9-34(21-36)13-17-50(3,4)59)25-40(28-55-48)43-12-11-39(27-53-43)38-15-19-58(7)20-16-38/h8-12,21-30,33,38,59-60H,15-16,19-20,31-32H2,1-7H3,(H2,52,54)(H,55,57).
What are the key properties of 4-[3-[[2-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)anilino]-5-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol?
4-[3-[[2-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)anilino]-5-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 862.11 g/mol, XLogP of 9.32, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[3-[[2-amino-5-(2-propan-2-yl-1,3-thiazol-5-yl)-3-pyridinyl]oxymethyl]-5-(3-hydroxy-3-methylbut-1-ynyl)anilino]-5-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]-3-pyridinyl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 166900709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).