About N-[(3R)-1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
N-[(3R)-1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine (PubChem CID 118025280) has the molecular formula C29H27ClN6O2S
and a molecular weight of 559.10 g/mol. Its IUPAC name is N-[(3R)-1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine.
Molecular Properties
| Compound Name | N-[(3R)-1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine |
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| PubChem CID | 118025280 |
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| Molecular Formula | C29H27ClN6O2S |
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| Molecular Weight | 559.10 g/mol |
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| Exact Mass | 558.16 |
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| IUPAC Name | N-[(3R)-1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine |
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| SMILES | Nc1ccc(CN2CC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1 |
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| InChI | InChI=1S/C29H27ClN6O2S/c30-26-16-32-29(33-22-14-15-35(18-22)17-20-10-12-21(31)13-11-20)34-28(26)25-19-36(27-9-5-4-8-24(25)27)39(37,38)23-6-2-1-3-7-23/h1-13,16,19,22H,14-15,17-18,31H2,(H,32,33,34)/t22-/m1/s1 |
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| InChIKey | PWTMYEKSCRJTON-JOCHJYFZSA-N |
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| XLogP | 5.26 |
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| TPSA | 106.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.10 |
| LogP ≤ 5 | 5.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(3R)-1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?
The IUPAC name of N-[(3R)-1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine (CID 118025280) is N-[(3R)-1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine.
What is the SMILES notation for N-[(3R)-1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?
The canonical SMILES for N-[(3R)-1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine is Nc1ccc(CN2CC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.
What is the InChIKey of N-[(3R)-1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?
The InChIKey is PWTMYEKSCRJTON-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H27ClN6O2S/c30-26-16-32-29(33-22-14-15-35(18-22)17-20-10-12-21(31)13-11-20)34-28(26)25-19-36(27-9-5-4-8-24(25)27)39(37,38)23-6-2-1-3-7-23/h1-13,16,19,22H,14-15,17-18,31H2,(H,32,33,34)/t22-/m1/s1.
What are the key properties of N-[(3R)-1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine?
N-[(3R)-1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine has a molecular weight of 559.10 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine is sourced from PubChem (CID 118025280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).