[4-[6-chloro-4-(ethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methoxybutoxy]phosphanylmethylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C47H70ClF3N8O15P2 — CID 176955611

IUPAC[4-[6-chloro-4-(ethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methoxybutoxy]phosphanylmethylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCNc1nc(Cl)nc2c1cnn2CCC(COPCP(O)O)OC.N/N=C(\C=N\CCOCCOCCOCCOCCC(=O)Oc1c(F)cc(F)cc1F)COCCOCCOCCOCCOc1ccccc1
InChIInChI=1S/C34H48F3N3O11.C13H22ClN5O4P2/c35-28-24-31(36)34(32(37)25-28)51-33(41)6-8-42-10-12-44-14-15-45-13-11-43-9-7-39-26-29(40-38)27-49-21-20-47-17-16-46-18-19-48-22-23-50-30-4-2-1-3-5-30;1-3-15-11-10-6-16-19(12(10)18-13(14)17-11)5-4-9(22-2)7-23-24-8-25(20)21/h1-5,24-26H,6-23,27,38H2;6,9,20-21,24H,3-5,7-8H2,1-2H3,(H,15,17,18)/b39-26+,40-29+;
InChIKeyXEKSXAWFPHIATQ-WEGFQLINSA-N
MW1141.51 g/mol
LogP5.18
Rot. Bonds43

About [4-[6-chloro-4-(ethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methoxybutoxy]phosphanylmethylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

[4-[6-chloro-4-(ethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methoxybutoxy]phosphanylmethylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176955611) has the molecular formula C47H70ClF3N8O15P2 and a molecular weight of 1141.51 g/mol. Its IUPAC name is [4-[6-chloro-4-(ethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methoxybutoxy]phosphanylmethylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name[4-[6-chloro-4-(ethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methoxybutoxy]phosphanylmethylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID176955611
Molecular FormulaC47H70ClF3N8O15P2
Molecular Weight1141.51 g/mol
Exact Mass1140.41
IUPAC Name[4-[6-chloro-4-(ethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methoxybutoxy]phosphanylmethylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCNc1nc(Cl)nc2c1cnn2CCC(COPCP(O)O)OC.N/N=C(\C=N\CCOCCOCCOCCOCCC(=O)Oc1c(F)cc(F)cc1F)COCCOCCOCCOCCOc1ccccc1
InChIInChI=1S/C34H48F3N3O11.C13H22ClN5O4P2/c35-28-24-31(36)34(32(37)25-28)51-33(41)6-8-42-10-12-44-14-15-45-13-11-43-9-7-39-26-29(40-38)27-49-21-20-47-17-16-46-18-19-48-22-23-50-30-4-2-1-3-5-30;1-3-15-11-10-6-16-19(12(10)18-13(14)17-11)5-4-9(22-2)7-23-24-8-25(20)21/h1-5,24-26H,6-23,27,38H2;6,9,20-21,24H,3-5,7-8H2,1-2H3,(H,15,17,18)/b39-26+,40-29+;
InChIKeyXEKSXAWFPHIATQ-WEGFQLINSA-N
XLogP5.18
TPSA274.66 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds43
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.51
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[6-chloro-4-(ethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methoxybutoxy]phosphanylmethylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[6-chloro-4-(ethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methoxybutoxy]phosphanylmethylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of [4-[6-chloro-4-(ethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methoxybutoxy]phosphanylmethylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176955611) is [4-[6-chloro-4-(ethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methoxybutoxy]phosphanylmethylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for [4-[6-chloro-4-(ethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methoxybutoxy]phosphanylmethylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for [4-[6-chloro-4-(ethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methoxybutoxy]phosphanylmethylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCNc1nc(Cl)nc2c1cnn2CCC(COPCP(O)O)OC.N/N=C(\C=N\CCOCCOCCOCCOCCC(=O)Oc1c(F)cc(F)cc1F)COCCOCCOCCOCCOc1ccccc1.
What is the InChIKey of [4-[6-chloro-4-(ethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methoxybutoxy]phosphanylmethylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is XEKSXAWFPHIATQ-WEGFQLINSA-N. The full InChI is InChI=1S/C34H48F3N3O11.C13H22ClN5O4P2/c35-28-24-31(36)34(32(37)25-28)51-33(41)6-8-42-10-12-44-14-15-45-13-11-43-9-7-39-26-29(40-38)27-49-21-20-47-17-16-46-18-19-48-22-23-50-30-4-2-1-3-5-30;1-3-15-11-10-6-16-19(12(10)18-13(14)17-11)5-4-9(22-2)7-23-24-8-25(20)21/h1-5,24-26H,6-23,27,38H2;6,9,20-21,24H,3-5,7-8H2,1-2H3,(H,15,17,18)/b39-26+,40-29+;.
What are the key properties of [4-[6-chloro-4-(ethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methoxybutoxy]phosphanylmethylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
[4-[6-chloro-4-(ethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methoxybutoxy]phosphanylmethylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1141.51 g/mol, XLogP of 5.18, 43 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-chloro-4-(ethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methoxybutoxy]phosphanylmethylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[[(2E)-2-hydrazinylidene-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176955611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).