About [2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 118313558) has the molecular formula C23H29ClN6O2
and a molecular weight of 456.98 g/mol. Its IUPAC name is [2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone |
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| PubChem CID | 118313558 |
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| Molecular Formula | C23H29ClN6O2 |
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| Molecular Weight | 456.98 g/mol |
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| Exact Mass | 456.20 |
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| IUPAC Name | [2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone |
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| SMILES | CN1CCN(C(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1 |
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| InChI | InChI=1S/C23H29ClN6O2/c1-28-4-6-29(7-5-28)22(32)19-11-26-23(30-12-17-9-18(17)13-30)27-21(19)25-10-15-2-3-16(14-31)20(24)8-15/h2-3,8,11,17-18,31H,4-7,9-10,12-14H2,1H3,(H,25,26,27) |
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| InChIKey | GHJIHBMLBIGJDR-UHFFFAOYSA-N |
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| XLogP | 2.08 |
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| TPSA | 84.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 456.98 |
| LogP ≤ 5 | 2.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 118313558) is [2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.
What is the InChIKey of [2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GHJIHBMLBIGJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2/c1-28-4-6-29(7-5-28)22(32)19-11-26-23(30-12-17-9-18(17)13-30)27-21(19)25-10-15-2-3-16(14-31)20(24)8-15/h2-3,8,11,17-18,31H,4-7,9-10,12-14H2,1H3,(H,25,26,27).
What are the key properties of [2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone?
[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 456.98 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 118313558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).