[(3aR,4R,6R,6aR)-4-[6-chloro-4-[[(1R)-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C32H42ClN5O8S — CID 176955524

IUPAC[(3aR,4R,6R,6aR)-4-[6-chloro-4-[[(1R)-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESC#CCOCCOCCOCCOCCSC[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21)c1ccccc1
InChIInChI=1S/C32H42ClN5O8S/c1-4-10-40-11-12-41-13-14-42-15-16-43-17-18-47-21-24(22-8-6-5-7-9-22)35-28-23-19-34-38(29(23)37-31(33)36-28)30-27-26(25(20-39)44-30)45-32(2,3)46-27/h1,5-9,19,24-27,30,39H,10-18,20-21H2,2-3H3,(H,35,36,37)/t24-,25+,26+,27+,30+/m0/s1
InChIKeyPLRHYPLWVDBHNT-SWXLDMAGSA-N
MW692.23 g/mol
LogP3.48
Rot. Bonds20

About [(3aR,4R,6R,6aR)-4-[6-chloro-4-[[(1R)-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(3aR,4R,6R,6aR)-4-[6-chloro-4-[[(1R)-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 176955524) has the molecular formula C32H42ClN5O8S and a molecular weight of 692.23 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[6-chloro-4-[[(1R)-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-[6-chloro-4-[[(1R)-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID176955524
Molecular FormulaC32H42ClN5O8S
Molecular Weight692.23 g/mol
Exact Mass691.24
IUPAC Name[(3aR,4R,6R,6aR)-4-[6-chloro-4-[[(1R)-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESC#CCOCCOCCOCCOCCSC[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21)c1ccccc1
InChIInChI=1S/C32H42ClN5O8S/c1-4-10-40-11-12-41-13-14-42-15-16-43-17-18-47-21-24(22-8-6-5-7-9-22)35-28-23-19-34-38(29(23)37-31(33)36-28)30-27-26(25(20-39)44-30)45-32(2,3)46-27/h1,5-9,19,24-27,30,39H,10-18,20-21H2,2-3H3,(H,35,36,37)/t24-,25+,26+,27+,30+/m0/s1
InChIKeyPLRHYPLWVDBHNT-SWXLDMAGSA-N
XLogP3.48
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.23
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR)-4-[6-chloro-4-[[(1R)-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[6-chloro-4-[[(1R)-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[6-chloro-4-[[(1R)-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 176955524) is [(3aR,4R,6R,6aR)-4-[6-chloro-4-[[(1R)-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[6-chloro-4-[[(1R)-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[6-chloro-4-[[(1R)-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is C#CCOCCOCCOCCOCCSC[C@H](Nc1nc(Cl)nc2c1cnn2[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21)c1ccccc1.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[6-chloro-4-[[(1R)-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is PLRHYPLWVDBHNT-SWXLDMAGSA-N. The full InChI is InChI=1S/C32H42ClN5O8S/c1-4-10-40-11-12-41-13-14-42-15-16-43-17-18-47-21-24(22-8-6-5-7-9-22)35-28-23-19-34-38(29(23)37-31(33)36-28)30-27-26(25(20-39)44-30)45-32(2,3)46-27/h1,5-9,19,24-27,30,39H,10-18,20-21H2,2-3H3,(H,35,36,37)/t24-,25+,26+,27+,30+/m0/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[6-chloro-4-[[(1R)-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aR,4R,6R,6aR)-4-[6-chloro-4-[[(1R)-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 692.23 g/mol, XLogP of 3.48, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-[6-chloro-4-[[(1R)-1-phenyl-2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 176955524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).