About N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide
N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide (PubChem CID 122520542) has the molecular formula C28H31FN8O2
and a molecular weight of 530.61 g/mol. Its IUPAC name is N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide |
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| PubChem CID | 122520542 |
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| Molecular Formula | C28H31FN8O2 |
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| Molecular Weight | 530.61 g/mol |
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| Exact Mass | 530.26 |
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| IUPAC Name | N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide |
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| SMILES | CCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)NC3CC3)nc2)CC1 |
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| InChI | InChI=1S/C28H31FN8O2/c1-3-36-10-12-37(13-11-36)19-6-9-23(30-15-19)35-26-24(27(38)34-18-4-5-18)28(32-16-31-26)39-22-8-7-21-20(25(22)29)14-17(2)33-21/h6-9,14-16,18,33H,3-5,10-13H2,1-2H3,(H,34,38)(H,30,31,32,35) |
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| InChIKey | SLNDSZSZSCIAQI-UHFFFAOYSA-N |
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| XLogP | 4.37 |
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| TPSA | 111.30 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.61 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide?
The IUPAC name of N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide (CID 122520542) is N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide?
The canonical SMILES for N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide is CCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)NC3CC3)nc2)CC1.
What is the InChIKey of N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide?
The InChIKey is SLNDSZSZSCIAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2/c1-3-36-10-12-37(13-11-36)19-6-9-23(30-15-19)35-26-24(27(38)34-18-4-5-18)28(32-16-31-26)39-22-8-7-21-20(25(22)29)14-17(2)33-21/h6-9,14-16,18,33H,3-5,10-13H2,1-2H3,(H,34,38)(H,30,31,32,35).
What are the key properties of N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide?
N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide has a molecular weight of 530.61 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 122520542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).