About N-[1-[(4-amino-2-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
N-[1-[(4-amino-2-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine (PubChem CID 170699231) has the molecular formula C28H21ClFN7O2S
and a molecular weight of 574.04 g/mol. Its IUPAC name is N-[1-[(4-amino-2-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine.
Molecular Properties
| Compound Name | N-[1-[(4-amino-2-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine |
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| PubChem CID | 170699231 |
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| Molecular Formula | C28H21ClFN7O2S |
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| Molecular Weight | 574.04 g/mol |
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| Exact Mass | 573.11 |
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| IUPAC Name | N-[1-[(4-amino-2-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine |
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| SMILES | Nc1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)cn2)c(F)c1 |
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| InChI | InChI=1S/C28H21ClFN7O2S/c29-24-14-32-28(34-20-13-33-36(16-20)15-18-10-11-19(31)12-25(18)30)35-27(24)23-17-37(26-9-5-4-8-22(23)26)40(38,39)21-6-2-1-3-7-21/h1-14,16-17H,15,31H2,(H,32,34,35) |
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| InChIKey | HALOYTCAUXMDPG-UHFFFAOYSA-N |
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| XLogP | 5.70 |
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| TPSA | 120.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.04 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[(4-amino-2-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?
The IUPAC name of N-[1-[(4-amino-2-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine (CID 170699231) is N-[1-[(4-amino-2-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine.
What is the SMILES notation for N-[1-[(4-amino-2-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?
The canonical SMILES for N-[1-[(4-amino-2-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine is Nc1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)cn2)c(F)c1.
What is the InChIKey of N-[1-[(4-amino-2-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?
The InChIKey is HALOYTCAUXMDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN7O2S/c29-24-14-32-28(34-20-13-33-36(16-20)15-18-10-11-19(31)12-25(18)30)35-27(24)23-17-37(26-9-5-4-8-22(23)26)40(38,39)21-6-2-1-3-7-21/h1-14,16-17H,15,31H2,(H,32,34,35).
What are the key properties of N-[1-[(4-amino-2-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?
N-[1-[(4-amino-2-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine has a molecular weight of 574.04 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-amino-2-fluorophenyl)methyl]pyrazol-4-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine is sourced from PubChem (CID 170699231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).