About N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine
N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 146792422) has the molecular formula C30H30FN7O
and a molecular weight of 523.62 g/mol. Its IUPAC name is N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine |
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| PubChem CID | 146792422 |
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| Molecular Formula | C30H30FN7O |
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| Molecular Weight | 523.62 g/mol |
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| Exact Mass | 523.25 |
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| IUPAC Name | N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine |
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| SMILES | CC1=Cc2c(ccc(Oc3nc(NC4=NCC(C5CC5)=C4)cc(N4CCN(c5cccnc5)CC4)n3)c2F)C1 |
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| InChI | InChI=1S/C30H30FN7O/c1-19-13-21-6-7-25(29(31)24(21)14-19)39-30-35-27(34-26-15-22(17-33-26)20-4-5-20)16-28(36-30)38-11-9-37(10-12-38)23-3-2-8-32-18-23/h2-3,6-8,14-16,18,20H,4-5,9-13,17H2,1H3,(H,33,34,35,36) |
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| InChIKey | RWCAMAZLBOVERR-UHFFFAOYSA-N |
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| XLogP | 5.25 |
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| TPSA | 78.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 523.62 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine (CID 146792422) is N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine is CC1=Cc2c(ccc(Oc3nc(NC4=NCC(C5CC5)=C4)cc(N4CCN(c5cccnc5)CC4)n3)c2F)C1.
What is the InChIKey of N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is RWCAMAZLBOVERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O/c1-19-13-21-6-7-25(29(31)24(21)14-19)39-30-35-27(34-26-15-22(17-33-26)20-4-5-20)16-28(36-30)38-11-9-37(10-12-38)23-3-2-8-32-18-23/h2-3,6-8,14-16,18,20H,4-5,9-13,17H2,1H3,(H,33,34,35,36).
What are the key properties of N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine?
N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 523.62 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-2H-pyrrol-5-yl)-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 146792422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).