6-chloro-N-[(3-chlorophenyl)methyl]-1-(5-ethyloxolan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;cyclopropane;formamide;[hydroxy(methyl)phosphoryl]methylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C53H80Cl2F3N9O16P2 — CID 176955344

About 6-chloro-N-[(3-chlorophenyl)methyl]-1-(5-ethyloxolan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;cyclopropane;formamide;[hydroxy(methyl)phosphoryl]methylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

6-chloro-N-[(3-chlorophenyl)methyl]-1-(5-ethyloxolan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;cyclopropane;formamide;[hydroxy(methyl)phosphoryl]methylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176955344) has the molecular formula C53H80Cl2F3N9O16P2 and a molecular weight of 1289.12 g/mol. Its IUPAC name is 6-chloro-N-[(3-chlorophenyl)methyl]-1-(5-ethyloxolan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;cyclopropane;formamide;[hydroxy(methyl)phosphoryl]methylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: 6-chloro-N-[(3-chlorophenyl)methyl]-1-(5-ethyloxolan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;cyclopropane;formamide;[hydroxy(methyl)phosphoryl]methylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 176955344
• Molecular Formula: C53H80Cl2F3N9O16P2
• Molecular Weight: 1289.12 g/mol
• Exact Mass: 1287.45
• IUPAC Name: 6-chloro-N-[(3-chlorophenyl)methyl]-1-(5-ethyloxolan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;cyclopropane;formamide;[hydroxy(methyl)phosphoryl]methylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: C1CC1.CCC1CCC(n2ncc3c(NCc4cccc(Cl)c4)nc(Cl)nc32)O1.CCCOCCOCCOCCOCc1cn(CCOCCOCCOCCOCCC(=O)Oc2c(F)cc(F)cc2F)nn1.CP(=O)(O)CP(O)O.NC=O
• InChI: InChI=1S/C29H44F3N3O10.C18H19Cl2N5O.C3H6.C2H8O4P2.CH3NO/c1-2-5-37-8-11-40-16-17-43-18-19-44-23-25-22-35(34-33-25)4-7-39-10-13-42-15-14-41-12-9-38-6-3-28(36)45-29-26(31)20-24(30)21-27(29)32;1-2-13-6-7-15(26-13)25-17-14(10-22-25)16(23-18(20)24-17)21-9-11-4-3-5-12(19)8-11;1-2-3-1;1-8(5,6)2-7(3)4;2-1-3/h20-22H,2-19,23H2,1H3;3-5,8,10,13,15H,2,6-7,9H2,1H3,(H,21,23,24);1-3H2;3-4H,2H2,1H3,(H,5,6);1H,(H2,2,3)
• InChIKey: SRLHGSYSCOQBRU-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 316.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 36
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.12
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3-chlorophenyl)methyl]-1-(5-ethyloxolan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;cyclopropane;formamide;[hydroxy(methyl)phosphoryl]methylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of 6-chloro-N-[(3-chlorophenyl)methyl]-1-(5-ethyloxolan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;cyclopropane;formamide;[hydroxy(methyl)phosphoryl]methylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176955344) is 6-chloro-N-[(3-chlorophenyl)methyl]-1-(5-ethyloxolan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;cyclopropane;formamide;[hydroxy(methyl)phosphoryl]methylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for 6-chloro-N-[(3-chlorophenyl)methyl]-1-(5-ethyloxolan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;cyclopropane;formamide;[hydroxy(methyl)phosphoryl]methylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for 6-chloro-N-[(3-chlorophenyl)methyl]-1-(5-ethyloxolan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;cyclopropane;formamide;[hydroxy(methyl)phosphoryl]methylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is C1CC1.CCC1CCC(n2ncc3c(NCc4cccc(Cl)c4)nc(Cl)nc32)O1.CCCOCCOCCOCCOCc1cn(CCOCCOCCOCCOCCC(=O)Oc2c(F)cc(F)cc2F)nn1.CP(=O)(O)CP(O)O.NC=O.

What is the InChIKey of 6-chloro-N-[(3-chlorophenyl)methyl]-1-(5-ethyloxolan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;cyclopropane;formamide;[hydroxy(methyl)phosphoryl]methylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is SRLHGSYSCOQBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44F3N3O10.C18H19Cl2N5O.C3H6.C2H8O4P2.CH3NO/c1-2-5-37-8-11-40-16-17-43-18-19-44-23-25-22-35(34-33-25)4-7-39-10-13-42-15-14-41-12-9-38-6-3-28(36)45-29-26(31)20-24(30)21-27(29)32;1-2-13-6-7-15(26-13)25-17-14(10-22-25)16(23-18(20)24-17)21-9-11-4-3-5-12(19)8-11;1-2-3-1;1-8(5,6)2-7(3)4;2-1-3/h20-22H,2-19,23H2,1H3;3-5,8,10,13,15H,2,6-7,9H2,1H3,(H,21,23,24);1-3H2;3-4H,2H2,1H3,(H,5,6);1H,(H2,2,3).

What are the key properties of 6-chloro-N-[(3-chlorophenyl)methyl]-1-(5-ethyloxolan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;cyclopropane;formamide;[hydroxy(methyl)phosphoryl]methylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

6-chloro-N-[(3-chlorophenyl)methyl]-1-(5-ethyloxolan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;cyclopropane;formamide;[hydroxy(methyl)phosphoryl]methylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1289.12 g/mol, XLogP of 7.98, 36 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(3-chlorophenyl)methyl]-1-(5-ethyloxolan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;cyclopropane;formamide;[hydroxy(methyl)phosphoryl]methylphosphonous acid;(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176955344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).