[5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid

C18H20ClFN5O3PS — CID 142587110

IUPAC[5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid
SMILESOP(O)CSCC1CCC(n2ncc3c(NCc4ccc(F)cc4)nc(Cl)nc32)O1
InChIInChI=1S/C18H20ClFN5O3PS/c19-18-23-16(21-7-11-1-3-12(20)4-2-11)14-8-22-25(17(14)24-18)15-6-5-13(28-15)9-30-10-29(26)27/h1-4,8,13,15,26-27H,5-7,9-10H2,(H,21,23,24)
InChIKeyNUYDRRHGSVYNMM-UHFFFAOYSA-N
MW471.88 g/mol
LogP3.90
Rot. Bonds8

About [5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid

[5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid (PubChem CID 142587110) has the molecular formula C18H20ClFN5O3PS and a molecular weight of 471.88 g/mol. Its IUPAC name is [5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid.

Molecular Properties

Compound Name[5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid
PubChem CID142587110
Molecular FormulaC18H20ClFN5O3PS
Molecular Weight471.88 g/mol
Exact Mass471.07
IUPAC Name[5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid
SMILESOP(O)CSCC1CCC(n2ncc3c(NCc4ccc(F)cc4)nc(Cl)nc32)O1
InChIInChI=1S/C18H20ClFN5O3PS/c19-18-23-16(21-7-11-1-3-12(20)4-2-11)14-8-22-25(17(14)24-18)15-6-5-13(28-15)9-30-10-29(26)27/h1-4,8,13,15,26-27H,5-7,9-10H2,(H,21,23,24)
InChIKeyNUYDRRHGSVYNMM-UHFFFAOYSA-N
XLogP3.90
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.88
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid?
The IUPAC name of [5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid (CID 142587110) is [5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid.
What is the SMILES notation for [5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid?
The canonical SMILES for [5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid is OP(O)CSCC1CCC(n2ncc3c(NCc4ccc(F)cc4)nc(Cl)nc32)O1.
What is the InChIKey of [5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid?
The InChIKey is NUYDRRHGSVYNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN5O3PS/c19-18-23-16(21-7-11-1-3-12(20)4-2-11)14-8-22-25(17(14)24-18)15-6-5-13(28-15)9-30-10-29(26)27/h1-4,8,13,15,26-27H,5-7,9-10H2,(H,21,23,24).
What are the key properties of [5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid?
[5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid has a molecular weight of 471.88 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-chloro-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methylsulfanylmethylphosphonous acid is sourced from PubChem (CID 142587110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).