4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid

C20H16ClFN6O4S — CID 59461178

IUPAC4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1ncnc2c(NCc3ccc(S(=O)(=O)O)cc3)n[nH]c12
InChIInChI=1S/C20H16ClFN6O4S/c21-14-7-12(3-6-15(14)22)9-24-20(29)18-16-17(25-10-26-18)19(28-27-16)23-8-11-1-4-13(5-2-11)33(30,31)32/h1-7,10H,8-9H2,(H,24,29)(H2,23,27,28)(H,30,31,32)
InChIKeyIWDJQIUBYGOCSG-UHFFFAOYSA-N
MW490.90 g/mol
LogP2.93
Rot. Bonds7

About 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid

4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid (PubChem CID 59461178) has the molecular formula C20H16ClFN6O4S and a molecular weight of 490.90 g/mol. Its IUPAC name is 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid
PubChem CID59461178
Molecular FormulaC20H16ClFN6O4S
Molecular Weight490.90 g/mol
Exact Mass490.06
IUPAC Name4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1ncnc2c(NCc3ccc(S(=O)(=O)O)cc3)n[nH]c12
InChIInChI=1S/C20H16ClFN6O4S/c21-14-7-12(3-6-15(14)22)9-24-20(29)18-16-17(25-10-26-18)19(28-27-16)23-8-11-1-4-13(5-2-11)33(30,31)32/h1-7,10H,8-9H2,(H,24,29)(H2,23,27,28)(H,30,31,32)
InChIKeyIWDJQIUBYGOCSG-UHFFFAOYSA-N
XLogP2.93
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.90
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate
CID 70947798
N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59461897
3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59461416
N-[(3-chloro-4-fluorophenyl)methyl]-3-[[2-(3-methoxyphenyl)acetyl]amino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 91404511
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid
CID 59461864
3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 70320577
6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid
CID 25003192
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244
3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 71016362
3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride
CID 161045231
N-[(3-chloro-4-fluorophenyl)methyl]-7-[[4-(2H-tetrazol-5-yl)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 90902696
[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid
CID 143347030

Frequently Asked Questions

What is the IUPAC name of 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid?
The IUPAC name of 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid (CID 59461178) is 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid?
The canonical SMILES for 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid is O=C(NCc1ccc(F)c(Cl)c1)c1ncnc2c(NCc3ccc(S(=O)(=O)O)cc3)n[nH]c12.
What is the InChIKey of 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid?
The InChIKey is IWDJQIUBYGOCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN6O4S/c21-14-7-12(3-6-15(14)22)9-24-20(29)18-16-17(25-10-26-18)19(28-27-16)23-8-11-1-4-13(5-2-11)33(30,31)32/h1-7,10H,8-9H2,(H,24,29)(H2,23,27,28)(H,30,31,32).
What are the key properties of 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid?
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid has a molecular weight of 490.90 g/mol, XLogP of 2.93, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid is sourced from PubChem (CID 59461178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).