About [2,4-dichloro-3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]methanol;hydrochloride
[2,4-dichloro-3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]methanol;hydrochloride (PubChem CID 89488624) has the molecular formula C25H21Cl3N6O2
and a molecular weight of 543.84 g/mol. Its IUPAC name is [2,4-dichloro-3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]methanol;hydrochloride.
Molecular Properties
| Compound Name | [2,4-dichloro-3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]methanol;hydrochloride |
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| PubChem CID | 89488624 |
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| Molecular Formula | C25H21Cl3N6O2 |
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| Molecular Weight | 543.84 g/mol |
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| Exact Mass | 542.08 |
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| IUPAC Name | [2,4-dichloro-3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]methanol;hydrochloride |
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| SMILES | COc1cnc(-c2nn(Cc3c(Cl)ccc(CO)c3Cl)c3ccccc23)nc1Nc1ccncc1.Cl |
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| InChI | InChI=1S/C25H20Cl2N6O2.ClH/c1-35-21-12-29-25(31-24(21)30-16-8-10-28-11-9-16)23-17-4-2-3-5-20(17)33(32-23)13-18-19(26)7-6-15(14-34)22(18)27;/h2-12,34H,13-14H2,1H3,(H,28,29,30,31);1H |
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| InChIKey | KRNWBXZBADKFKQ-UHFFFAOYSA-N |
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| XLogP | 5.91 |
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| TPSA | 97.98 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.84 |
| LogP ≤ 5 | 5.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [2,4-dichloro-3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]methanol;hydrochloride?
The IUPAC name of [2,4-dichloro-3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]methanol;hydrochloride (CID 89488624) is [2,4-dichloro-3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]methanol;hydrochloride.
What is the SMILES notation for [2,4-dichloro-3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]methanol;hydrochloride?
The canonical SMILES for [2,4-dichloro-3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]methanol;hydrochloride is COc1cnc(-c2nn(Cc3c(Cl)ccc(CO)c3Cl)c3ccccc23)nc1Nc1ccncc1.Cl.
What is the InChIKey of [2,4-dichloro-3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]methanol;hydrochloride?
The InChIKey is KRNWBXZBADKFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N6O2.ClH/c1-35-21-12-29-25(31-24(21)30-16-8-10-28-11-9-16)23-17-4-2-3-5-20(17)33(32-23)13-18-19(26)7-6-15(14-34)22(18)27;/h2-12,34H,13-14H2,1H3,(H,28,29,30,31);1H.
What are the key properties of [2,4-dichloro-3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]methanol;hydrochloride?
[2,4-dichloro-3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]methanol;hydrochloride has a molecular weight of 543.84 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]methanol;hydrochloride is sourced from PubChem (CID 89488624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).