2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenoxy]acetic acid

C22H18ClFN6O4 — CID 59462543

IUPAC2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1
InChIInChI=1S/C22H18ClFN6O4/c23-15-7-13(3-6-16(15)24)9-26-22(33)20-18-19(27-11-28-20)21(30-29-18)25-8-12-1-4-14(5-2-12)34-10-17(31)32/h1-7,11H,8-10H2,(H,26,33)(H,31,32)(H2,25,29,30)
InChIKeyDXJGOSPDENPDBX-UHFFFAOYSA-N
MW484.88 g/mol
LogP3.15
Rot. Bonds9

About 2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenoxy]acetic acid

2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenoxy]acetic acid (PubChem CID 59462543) has the molecular formula C22H18ClFN6O4 and a molecular weight of 484.88 g/mol. Its IUPAC name is 2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenoxy]acetic acid
PubChem CID59462543
Molecular FormulaC22H18ClFN6O4
Molecular Weight484.88 g/mol
Exact Mass484.11
IUPAC Name2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1
InChIInChI=1S/C22H18ClFN6O4/c23-15-7-13(3-6-16(15)24)9-26-22(33)20-18-19(27-11-28-20)21(30-29-18)25-8-12-1-4-14(5-2-12)34-10-17(31)32/h1-7,11H,8-10H2,(H,26,33)(H,31,32)(H2,25,29,30)
InChIKeyDXJGOSPDENPDBX-UHFFFAOYSA-N
XLogP3.15
TPSA142.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.88
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenoxy]acetic acid (CID 59462543) is 2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1.
What is the InChIKey of 2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenoxy]acetic acid?
The InChIKey is DXJGOSPDENPDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O4/c23-15-7-13(3-6-16(15)24)9-26-22(33)20-18-19(27-11-28-20)21(30-29-18)25-8-12-1-4-14(5-2-12)34-10-17(31)32/h1-7,11H,8-10H2,(H,26,33)(H,31,32)(H2,25,29,30).
What are the key properties of 2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenoxy]acetic acid?
2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenoxy]acetic acid has a molecular weight of 484.88 g/mol, XLogP of 3.15, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 59462543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).