About [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[1-(2-hydroxyethylamino)-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]carbamate
[2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[1-(2-hydroxyethylamino)-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]carbamate (PubChem CID 91360305) has the molecular formula C29H29N9O4
and a molecular weight of 567.61 g/mol. Its IUPAC name is [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[1-(2-hydroxyethylamino)-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]carbamate.
Molecular Properties
| Compound Name | [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[1-(2-hydroxyethylamino)-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]carbamate |
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| PubChem CID | 91360305 |
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| Molecular Formula | C29H29N9O4 |
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| Molecular Weight | 567.61 g/mol |
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| Exact Mass | 567.23 |
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| IUPAC Name | [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[1-(2-hydroxyethylamino)-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]carbamate |
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| SMILES | CNc1nccc(-c2cc3cc(OC(=O)NC(CN(c4ccccc4)c4ncccn4)C(=O)NCCO)ccc3[nH]2)n1 |
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| InChI | InChI=1S/C29H29N9O4/c1-30-27-32-13-10-23(36-27)24-17-19-16-21(8-9-22(19)35-24)42-29(41)37-25(26(40)31-14-15-39)18-38(20-6-3-2-4-7-20)28-33-11-5-12-34-28/h2-13,16-17,25,35,39H,14-15,18H2,1H3,(H,31,40)(H,37,41)(H,30,32,36) |
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| InChIKey | NDYLIBDRYICFGM-UHFFFAOYSA-N |
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| XLogP | 2.86 |
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| TPSA | 170.28 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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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 | 567.61 |
| LogP ≤ 5 | 2.86 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[1-(2-hydroxyethylamino)-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[1-(2-hydroxyethylamino)-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]carbamate?
The IUPAC name of [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[1-(2-hydroxyethylamino)-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]carbamate (CID 91360305) is [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[1-(2-hydroxyethylamino)-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]carbamate.
What is the SMILES notation for [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[1-(2-hydroxyethylamino)-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]carbamate?
The canonical SMILES for [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[1-(2-hydroxyethylamino)-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]carbamate is CNc1nccc(-c2cc3cc(OC(=O)NC(CN(c4ccccc4)c4ncccn4)C(=O)NCCO)ccc3[nH]2)n1.
What is the InChIKey of [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[1-(2-hydroxyethylamino)-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]carbamate?
The InChIKey is NDYLIBDRYICFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O4/c1-30-27-32-13-10-23(36-27)24-17-19-16-21(8-9-22(19)35-24)42-29(41)37-25(26(40)31-14-15-39)18-38(20-6-3-2-4-7-20)28-33-11-5-12-34-28/h2-13,16-17,25,35,39H,14-15,18H2,1H3,(H,31,40)(H,37,41)(H,30,32,36).
What are the key properties of [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[1-(2-hydroxyethylamino)-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]carbamate?
[2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[1-(2-hydroxyethylamino)-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]carbamate has a molecular weight of 567.61 g/mol, XLogP of 2.86, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(methylamino)pyrimidin-4-yl]-1H-indol-5-yl] N-[1-(2-hydroxyethylamino)-1-oxo-3-(N-pyrimidin-2-ylanilino)propan-2-yl]carbamate is sourced from PubChem (CID 91360305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).