About 2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenyl]acetic acid
2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenyl]acetic acid (PubChem CID 59461171) has the molecular formula C22H18ClFN6O3
and a molecular weight of 468.88 g/mol. Its IUPAC name is 2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenyl]acetic acid.
Molecular Properties
| Compound Name | 2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenyl]acetic acid |
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| PubChem CID | 59461171 |
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| Molecular Formula | C22H18ClFN6O3 |
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| Molecular Weight | 468.88 g/mol |
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| Exact Mass | 468.11 |
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| IUPAC Name | 2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenyl]acetic acid |
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| SMILES | O=C(O)Cc1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)cc1 |
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| InChI | InChI=1S/C22H18ClFN6O3/c23-15-7-14(5-6-16(15)24)10-26-22(33)20-18-19(27-11-28-20)21(30-29-18)25-9-13-3-1-12(2-4-13)8-17(31)32/h1-7,11H,8-10H2,(H,26,33)(H,31,32)(H2,25,29,30) |
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| InChIKey | SQWAAKCVRGEQER-UHFFFAOYSA-N |
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| XLogP | 3.31 |
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| TPSA | 132.89 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 468.88 |
| LogP ≤ 5 | 3.31 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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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]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenyl]acetic acid (CID 59461171) is 2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenyl]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]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(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]phenyl]acetic acid?
The InChIKey is SQWAAKCVRGEQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O3/c23-15-7-14(5-6-16(15)24)10-26-22(33)20-18-19(27-11-28-20)21(30-29-18)25-9-13-3-1-12(2-4-13)8-17(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]phenyl]acetic acid?
2-[4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]phenyl]acetic acid has a molecular weight of 468.88 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 6 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]phenyl]acetic acid is sourced from PubChem (CID 59461171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).