About [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate
[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate (PubChem CID 130443099) has the molecular formula C22H27N9O4
and a molecular weight of 481.52 g/mol. Its IUPAC name is [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate.
Molecular Properties
| Compound Name | [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate |
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| PubChem CID | 130443099 |
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| Molecular Formula | C22H27N9O4 |
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| Molecular Weight | 481.52 g/mol |
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| Exact Mass | 481.22 |
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| IUPAC Name | [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate |
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| SMILES | COC(C)(C)CNC(=O)c1c(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)cnn1C |
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| InChI | InChI=1S/C22H27N9O4/c1-22(2,34-4)11-26-19(32)17-16(10-27-31(17)3)30-21(33)35-20-18(28-14-7-23-12-24-8-14)25-9-15(29-20)13-5-6-13/h7-10,12-13H,5-6,11H2,1-4H3,(H,25,28)(H,26,32)(H,30,33) |
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| InChIKey | GNJYRUIUZZDGKV-UHFFFAOYSA-N |
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| XLogP | 2.39 |
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| TPSA | 158.07 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 481.52 |
| LogP ≤ 5 | 2.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate?
The IUPAC name of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate (CID 130443099) is [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate.
What is the SMILES notation for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate?
The canonical SMILES for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate is COC(C)(C)CNC(=O)c1c(NC(=O)Oc2nc(C3CC3)cnc2Nc2cncnc2)cnn1C.
What is the InChIKey of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate?
The InChIKey is GNJYRUIUZZDGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O4/c1-22(2,34-4)11-26-19(32)17-16(10-27-31(17)3)30-21(33)35-20-18(28-14-7-23-12-24-8-14)25-9-15(29-20)13-5-6-13/h7-10,12-13H,5-6,11H2,1-4H3,(H,25,28)(H,26,32)(H,30,33).
What are the key properties of [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate?
[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate has a molecular weight of 481.52 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate is sourced from PubChem (CID 130443099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).