4-[3-[4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-pyridinyl]-2-[3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-5-yl]morpholine

C37H29ClN8O3S2 — CID 134443563

IUPAC4-[3-[4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-pyridinyl]-2-[3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-5-yl]morpholine
SMILESCOc1ccc(-c2[nH]nc3ncc(C4CN(c5ncccc5-c5[nH]nc6nccc(-c7ccc(Cl)s7)c56)CCO4)c(-c4ccsc4)c23)c(OC)c1
InChIInChI=1S/C37H29ClN8O3S2/c1-47-21-5-6-22(26(16-21)48-2)33-32-30(20-10-15-50-19-20)25(17-41-36(32)45-42-33)27-18-46(13-14-49-27)37-24(4-3-11-40-37)34-31-23(28-7-8-29(38)51-28)9-12-39-35(31)44-43-34/h3-12,15-17,19,27H,13-14,18H2,1-2H3,(H,39,43,44)(H,41,42,45)
InChIKeyOIBPDPORFNEGLU-UHFFFAOYSA-N
MW733.28 g/mol
LogP8.66
Rot. Bonds8

About 4-[3-[4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-pyridinyl]-2-[3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-5-yl]morpholine

4-[3-[4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-pyridinyl]-2-[3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-5-yl]morpholine (PubChem CID 134443563) has the molecular formula C37H29ClN8O3S2 and a molecular weight of 733.28 g/mol. Its IUPAC name is 4-[3-[4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-pyridinyl]-2-[3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-[4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-pyridinyl]-2-[3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-5-yl]morpholine
PubChem CID134443563
Molecular FormulaC37H29ClN8O3S2
Molecular Weight733.28 g/mol
Exact Mass732.15
IUPAC Name4-[3-[4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-pyridinyl]-2-[3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-5-yl]morpholine
SMILESCOc1ccc(-c2[nH]nc3ncc(C4CN(c5ncccc5-c5[nH]nc6nccc(-c7ccc(Cl)s7)c56)CCO4)c(-c4ccsc4)c23)c(OC)c1
InChIInChI=1S/C37H29ClN8O3S2/c1-47-21-5-6-22(26(16-21)48-2)33-32-30(20-10-15-50-19-20)25(17-41-36(32)45-42-33)27-18-46(13-14-49-27)37-24(4-3-11-40-37)34-31-23(28-7-8-29(38)51-28)9-12-39-35(31)44-43-34/h3-12,15-17,19,27H,13-14,18H2,1-2H3,(H,39,43,44)(H,41,42,45)
InChIKeyOIBPDPORFNEGLU-UHFFFAOYSA-N
XLogP8.66
TPSA126.96 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.28
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[3-[4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-pyridinyl]-2-[3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-5-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-pyridinyl]-2-[3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-5-yl]morpholine?
The IUPAC name of 4-[3-[4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-pyridinyl]-2-[3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-5-yl]morpholine (CID 134443563) is 4-[3-[4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-pyridinyl]-2-[3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-5-yl]morpholine.
What is the SMILES notation for 4-[3-[4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-pyridinyl]-2-[3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-5-yl]morpholine?
The canonical SMILES for 4-[3-[4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-pyridinyl]-2-[3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-5-yl]morpholine is COc1ccc(-c2[nH]nc3ncc(C4CN(c5ncccc5-c5[nH]nc6nccc(-c7ccc(Cl)s7)c56)CCO4)c(-c4ccsc4)c23)c(OC)c1.
What is the InChIKey of 4-[3-[4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-pyridinyl]-2-[3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-5-yl]morpholine?
The InChIKey is OIBPDPORFNEGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29ClN8O3S2/c1-47-21-5-6-22(26(16-21)48-2)33-32-30(20-10-15-50-19-20)25(17-41-36(32)45-42-33)27-18-46(13-14-49-27)37-24(4-3-11-40-37)34-31-23(28-7-8-29(38)51-28)9-12-39-35(31)44-43-34/h3-12,15-17,19,27H,13-14,18H2,1-2H3,(H,39,43,44)(H,41,42,45).
What are the key properties of 4-[3-[4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-pyridinyl]-2-[3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-5-yl]morpholine?
4-[3-[4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-pyridinyl]-2-[3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-5-yl]morpholine has a molecular weight of 733.28 g/mol, XLogP of 8.66, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(5-chlorothiophen-2-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-pyridinyl]-2-[3-(2,4-dimethoxyphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-5-yl]morpholine is sourced from PubChem (CID 134443563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).