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

C35H40BrFN6O4SSi — CID 156730120

IUPAC2-[2-[(2R,3R,4S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine
SMILESCNc1ccc2sc(C#C[C@H]3O[C@@H](n4cc(Br)c5c(NCc6ccc(OC)cc6OC)ncnc54)[C@@H](F)[C@@H]3O[Si](C)(C)C(C)(C)C)cc2n1
InChIInChI=1S/C35H40BrFN6O4SSi/c1-35(2,3)49(7,8)47-31-25(12-11-22-16-24-27(48-22)13-14-28(38-4)42-24)46-34(30(31)37)43-18-23(36)29-32(40-19-41-33(29)43)39-17-20-9-10-21(44-5)15-26(20)45-6/h9-10,13-16,18-19,25,30-31,34H,17H2,1-8H3,(H,38,42)(H,39,40,41)/t25-,30+,31-,34-/m1/s1
InChIKeyDPCMRNXZRAIYGN-YALKZWFGSA-N
MW767.80 g/mol
LogP8.15
Rot. Bonds9

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

2-[2-[(2R,3R,4S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine (PubChem CID 156730120) has the molecular formula C35H40BrFN6O4SSi and a molecular weight of 767.80 g/mol. Its IUPAC name is 2-[2-[(2R,3R,4S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine.

Molecular Properties

Compound Name2-[2-[(2R,3R,4S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine
PubChem CID156730120
Molecular FormulaC35H40BrFN6O4SSi
Molecular Weight767.80 g/mol
Exact Mass766.18
IUPAC Name2-[2-[(2R,3R,4S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine
SMILESCNc1ccc2sc(C#C[C@H]3O[C@@H](n4cc(Br)c5c(NCc6ccc(OC)cc6OC)ncnc54)[C@@H](F)[C@@H]3O[Si](C)(C)C(C)(C)C)cc2n1
InChIInChI=1S/C35H40BrFN6O4SSi/c1-35(2,3)49(7,8)47-31-25(12-11-22-16-24-27(48-22)13-14-28(38-4)42-24)46-34(30(31)37)43-18-23(36)29-32(40-19-41-33(29)43)39-17-20-9-10-21(44-5)15-26(20)45-6/h9-10,13-16,18-19,25,30-31,34H,17H2,1-8H3,(H,38,42)(H,39,40,41)/t25-,30+,31-,34-/m1/s1
InChIKeyDPCMRNXZRAIYGN-YALKZWFGSA-N
XLogP8.15
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.80
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-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)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine?
The IUPAC name of 2-[2-[(2R,3R,4S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine (CID 156730120) is 2-[2-[(2R,3R,4S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-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)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine?
The canonical SMILES for 2-[2-[(2R,3R,4S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine is CNc1ccc2sc(C#C[C@H]3O[C@@H](n4cc(Br)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)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine?
The InChIKey is DPCMRNXZRAIYGN-YALKZWFGSA-N. The full InChI is InChI=1S/C35H40BrFN6O4SSi/c1-35(2,3)49(7,8)47-31-25(12-11-22-16-24-27(48-22)13-14-28(38-4)42-24)46-34(30(31)37)43-18-23(36)29-32(40-19-41-33(29)43)39-17-20-9-10-21(44-5)15-26(20)45-6/h9-10,13-16,18-19,25,30-31,34H,17H2,1-8H3,(H,38,42)(H,39,40,41)/t25-,30+,31-,34-/m1/s1.
What are the key properties of 2-[2-[(2R,3R,4S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine?
2-[2-[(2R,3R,4S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine has a molecular weight of 767.80 g/mol, XLogP of 8.15, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,3R,4S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]ethynyl]-N-methylthieno[3,2-b]pyridin-5-amine is sourced from PubChem (CID 156730120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).