About [6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 137380911) has the molecular formula C30H33N9O
and a molecular weight of 535.66 g/mol. Its IUPAC name is [6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone |
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| PubChem CID | 137380911 |
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| Molecular Formula | C30H33N9O |
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| Molecular Weight | 535.66 g/mol |
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| Exact Mass | 535.28 |
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| IUPAC Name | [6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone |
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| SMILES | CN1CCN(C2CCN(C(=O)c3cc4ccc(-c5nccc(Nc6ccc7[nH]ncc7c6)n5)cc4[nH]3)CC2)CC1 |
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| InChI | InChI=1S/C30H33N9O/c1-37-12-14-38(15-13-37)24-7-10-39(11-8-24)30(40)27-17-20-2-3-21(18-26(20)34-27)29-31-9-6-28(35-29)33-23-4-5-25-22(16-23)19-32-36-25/h2-6,9,16-19,24,34H,7-8,10-15H2,1H3,(H,32,36)(H,31,33,35) |
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| InChIKey | KEAZQSPTZAYZLZ-UHFFFAOYSA-N |
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| XLogP | 4.10 |
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| TPSA | 109.07 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 535.66 |
| LogP ≤ 5 | 4.10 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (CID 137380911) is [6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is CN1CCN(C2CCN(C(=O)c3cc4ccc(-c5nccc(Nc6ccc7[nH]ncc7c6)n5)cc4[nH]3)CC2)CC1.
What is the InChIKey of [6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The InChIKey is KEAZQSPTZAYZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O/c1-37-12-14-38(15-13-37)24-7-10-39(11-8-24)30(40)27-17-20-2-3-21(18-26(20)34-27)29-31-9-6-28(35-29)33-23-4-5-25-22(16-23)19-32-36-25/h2-6,9,16-19,24,34H,7-8,10-15H2,1H3,(H,32,36)(H,31,33,35).
What are the key properties of [6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 535.66 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 137380911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).