About N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118913117) has the molecular formula C27H26F2N6O3
and a molecular weight of 520.54 g/mol. Its IUPAC name is N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
Molecular Properties
| Compound Name | N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide |
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| PubChem CID | 118913117 |
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| Molecular Formula | C27H26F2N6O3 |
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| Molecular Weight | 520.54 g/mol |
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| Exact Mass | 520.20 |
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| IUPAC Name | N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide |
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| SMILES | C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(F)F)c4ccccc34)n2)c(OC)cc1OCC1(N)CC1 |
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| InChI | InChI=1S/C27H26F2N6O3/c1-3-24(36)32-20-12-19(22(37-2)13-23(20)38-15-27(30)9-10-27)34-26-31-11-8-18(33-26)17-14-35(25(28)29)21-7-5-4-6-16(17)21/h3-8,11-14,25H,1,9-10,15,30H2,2H3,(H,32,36)(H,31,33,34) |
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| InChIKey | OSVYGWQBUIMMIJ-UHFFFAOYSA-N |
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| XLogP | 5.24 |
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| TPSA | 116.32 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.54 |
| LogP ≤ 5 | 5.24 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 118913117) is N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(F)F)c4ccccc34)n2)c(OC)cc1OCC1(N)CC1.
What is the InChIKey of N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is OSVYGWQBUIMMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O3/c1-3-24(36)32-20-12-19(22(37-2)13-23(20)38-15-27(30)9-10-27)34-26-31-11-8-18(33-26)17-14-35(25(28)29)21-7-5-4-6-16(17)21/h3-8,11-14,25H,1,9-10,15,30H2,2H3,(H,32,36)(H,31,33,34).
What are the key properties of N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 520.54 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-aminocyclopropyl)methoxy]-5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118913117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).