2-[2-[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine

C39H45FN8O4SSi — CID 166068198

IUPAC2-[2-[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine
SMILESCNc1ccc2sc(C#C[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(NCc6ccc(OC)cc6OC)ncnc54)[C@@H](F)[C@@H]3O[Si](C)(C)C(C)(C)C)cc2n1
InChIInChI=1S/C39H45FN8O4SSi/c1-39(2,3)54(8,9)52-35-29(13-12-25-19-28-31(53-25)14-15-32(41-4)45-28)51-38(34(35)40)48-21-26(27-16-17-47(5)46-27)33-36(43-22-44-37(33)48)42-20-23-10-11-24(49-6)18-30(23)50-7/h10-11,14-19,21-22,29,34-35,38H,20H2,1-9H3,(H,41,45)(H,42,43,44)/t29-,34+,35-,38-/m1/s1
InChIKeyHUNGEFQKGYBRDW-RLJFMQRZSA-N
MW768.99 g/mol
LogP7.79
Rot. Bonds10

About 2-[2-[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine

2-[2-[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine (PubChem CID 166068198) has the molecular formula C39H45FN8O4SSi and a molecular weight of 768.99 g/mol. Its IUPAC name is 2-[2-[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine.

Molecular Properties

Compound Name2-[2-[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine
PubChem CID166068198
Molecular FormulaC39H45FN8O4SSi
Molecular Weight768.99 g/mol
Exact Mass768.30
IUPAC Name2-[2-[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine
SMILESCNc1ccc2sc(C#C[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(NCc6ccc(OC)cc6OC)ncnc54)[C@@H](F)[C@@H]3O[Si](C)(C)C(C)(C)C)cc2n1
InChIInChI=1S/C39H45FN8O4SSi/c1-39(2,3)54(8,9)52-35-29(13-12-25-19-28-31(53-25)14-15-32(41-4)45-28)51-38(34(35)40)48-21-26(27-16-17-47(5)46-27)33-36(43-22-44-37(33)48)42-20-23-10-11-24(49-6)18-30(23)50-7/h10-11,14-19,21-22,29,34-35,38H,20H2,1-9H3,(H,41,45)(H,42,43,44)/t29-,34+,35-,38-/m1/s1
InChIKeyHUNGEFQKGYBRDW-RLJFMQRZSA-N
XLogP7.79
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.99
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[2-[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine?
The IUPAC name of 2-[2-[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine (CID 166068198) is 2-[2-[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine.
What is the SMILES notation for 2-[2-[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine?
The canonical SMILES for 2-[2-[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine is CNc1ccc2sc(C#C[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(NCc6ccc(OC)cc6OC)ncnc54)[C@@H](F)[C@@H]3O[Si](C)(C)C(C)(C)C)cc2n1.
What is the InChIKey of 2-[2-[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine?
The InChIKey is HUNGEFQKGYBRDW-RLJFMQRZSA-N. The full InChI is InChI=1S/C39H45FN8O4SSi/c1-39(2,3)54(8,9)52-35-29(13-12-25-19-28-31(53-25)14-15-32(41-4)45-28)51-38(34(35)40)48-21-26(27-16-17-47(5)46-27)33-36(43-22-44-37(33)48)42-20-23-10-11-24(49-6)18-30(23)50-7/h10-11,14-19,21-22,29,34-35,38H,20H2,1-9H3,(H,41,45)(H,42,43,44)/t29-,34+,35-,38-/m1/s1.
What are the key properties of 2-[2-[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine?
2-[2-[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine has a molecular weight of 768.99 g/mol, XLogP of 7.79, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,3R,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[4-[(2,4-dimethoxyphenyl)methylamino]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine is sourced from PubChem (CID 166068198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).