About (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]piperidin-3-ol
(3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]piperidin-3-ol (PubChem CID 172626471) has the molecular formula C32H36FN7O2
and a molecular weight of 569.69 g/mol. Its IUPAC name is (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]piperidin-3-ol.
Molecular Properties
| Compound Name | (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]piperidin-3-ol |
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| PubChem CID | 172626471 |
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| Molecular Formula | C32H36FN7O2 |
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| Molecular Weight | 569.69 g/mol |
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| Exact Mass | 569.29 |
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| IUPAC Name | (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]piperidin-3-ol |
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| SMILES | COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](O)C3)c(-c3ccc(N4CCN(C)CC4)cc3)cn2)n1 |
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| InChI | InChI=1S/C32H36FN7O2/c1-38-15-17-39(18-16-38)23-10-8-22(9-11-23)25-20-35-30(19-27(25)40-14-4-5-24(41)21-40)36-29-12-13-34-32(37-29)31-26(33)6-3-7-28(31)42-2/h3,6-13,19-20,24,41H,4-5,14-18,21H2,1-2H3,(H,34,35,36,37)/t24-/m0/s1 |
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| InChIKey | JEYAGBZVWODSCL-DEOSSOPVSA-N |
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| XLogP | 4.81 |
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| TPSA | 89.88 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 569.69 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]piperidin-3-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]piperidin-3-ol?
The IUPAC name of (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]piperidin-3-ol (CID 172626471) is (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]piperidin-3-ol is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCC[C@H](O)C3)c(-c3ccc(N4CCN(C)CC4)cc3)cn2)n1.
What is the InChIKey of (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]piperidin-3-ol?
The InChIKey is JEYAGBZVWODSCL-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H36FN7O2/c1-38-15-17-39(18-16-38)23-10-8-22(9-11-23)25-20-35-30(19-27(25)40-14-4-5-24(41)21-40)36-29-12-13-34-32(37-29)31-26(33)6-3-7-28(31)42-2/h3,6-13,19-20,24,41H,4-5,14-18,21H2,1-2H3,(H,34,35,36,37)/t24-/m0/s1.
What are the key properties of (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]piperidin-3-ol?
(3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]piperidin-3-ol has a molecular weight of 569.69 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 172626471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).