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

C21H16ClFN6O3 — CID 59460950

IUPAC3-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)c1
InChIInChI=1S/C21H16ClFN6O3/c22-14-7-12(4-5-15(14)23)9-25-20(30)18-16-17(26-10-27-18)19(29-28-16)24-8-11-2-1-3-13(6-11)21(31)32/h1-7,10H,8-9H2,(H,25,30)(H,31,32)(H2,24,28,29)
InChIKeyRJMGQKFMMDPQIF-UHFFFAOYSA-N
MW454.85 g/mol
LogP3.39
Rot. Bonds7

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

3-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoic acid (PubChem CID 59460950) has the molecular formula C21H16ClFN6O3 and a molecular weight of 454.85 g/mol. Its IUPAC name is 3-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoic acid
PubChem CID59460950
Molecular FormulaC21H16ClFN6O3
Molecular Weight454.85 g/mol
Exact Mass454.10
IUPAC Name3-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)c1
InChIInChI=1S/C21H16ClFN6O3/c22-14-7-12(4-5-15(14)23)9-25-20(30)18-16-17(26-10-27-18)19(29-28-16)24-8-11-2-1-3-13(6-11)21(31)32/h1-7,10H,8-9H2,(H,25,30)(H,31,32)(H2,24,28,29)
InChIKeyRJMGQKFMMDPQIF-UHFFFAOYSA-N
XLogP3.39
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.85
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoic acid (CID 59460950) is 3-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)c1.
What is the InChIKey of 3-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoic acid?
The InChIKey is RJMGQKFMMDPQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN6O3/c22-14-7-12(4-5-15(14)23)9-25-20(30)18-16-17(26-10-27-18)19(29-28-16)24-8-11-2-1-3-13(6-11)21(31)32/h1-7,10H,8-9H2,(H,25,30)(H,31,32)(H2,24,28,29).
What are the key properties of 3-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoic acid?
3-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoic acid has a molecular weight of 454.85 g/mol, XLogP of 3.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 59460950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).