About benzyl N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate
benzyl N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate (PubChem CID 153347659) has the molecular formula C32H33N9O4
and a molecular weight of 607.68 g/mol. Its IUPAC name is benzyl N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate |
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| PubChem CID | 153347659 |
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| Molecular Formula | C32H33N9O4 |
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| Molecular Weight | 607.68 g/mol |
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| Exact Mass | 607.27 |
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| IUPAC Name | benzyl N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate |
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| SMILES | COc1ncc(-c2ccc(N(C(=O)OCc3ccccc3)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)nc2)cn1 |
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| InChI | InChI=1S/C32H33N9O4/c1-43-31-36-16-24(17-37-31)22-7-12-28(34-14-22)41(32(42)45-18-21-5-3-2-4-6-21)27-10-8-25(9-11-27)39-30-35-15-23(13-33)29(40-30)38-26-19-44-20-26/h2-7,12,14-17,25-27H,8-11,18-20H2,1H3,(H2,35,38,39,40) |
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| InChIKey | YHDGQDPTBJBPCF-UHFFFAOYSA-N |
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| XLogP | 4.59 |
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| TPSA | 160.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 607.68 |
| LogP ≤ 5 | 4.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Analyze benzyl N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of benzyl N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?
The IUPAC name of benzyl N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate (CID 153347659) is benzyl N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate is COc1ncc(-c2ccc(N(C(=O)OCc3ccccc3)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)nc2)cn1.
What is the InChIKey of benzyl N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?
The InChIKey is YHDGQDPTBJBPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O4/c1-43-31-36-16-24(17-37-31)22-7-12-28(34-14-22)41(32(42)45-18-21-5-3-2-4-6-21)27-10-8-25(9-11-27)39-30-35-15-23(13-33)29(40-30)38-26-19-44-20-26/h2-7,12,14-17,25-27H,8-11,18-20H2,1H3,(H2,35,38,39,40).
What are the key properties of benzyl N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?
benzyl N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate has a molecular weight of 607.68 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 153347659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).