About [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone
[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone (PubChem CID 146402925) has the molecular formula C29H46N6O2
and a molecular weight of 510.73 g/mol. Its IUPAC name is [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone.
Molecular Properties
| Compound Name | [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone |
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| PubChem CID | 146402925 |
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| Molecular Formula | C29H46N6O2 |
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| Molecular Weight | 510.73 g/mol |
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| Exact Mass | 510.37 |
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| IUPAC Name | [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone |
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| SMILES | CCCC(C)Nc1ncc2c(C3CCN(C(=O)C4CCCCN4C)CC3)cn(C3CCC(O)CC3)c2n1 |
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| InChI | InChI=1S/C29H46N6O2/c1-4-7-20(2)31-29-30-18-24-25(19-35(27(24)32-29)22-9-11-23(36)12-10-22)21-13-16-34(17-14-21)28(37)26-8-5-6-15-33(26)3/h18-23,26,36H,4-17H2,1-3H3,(H,30,31,32) |
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| InChIKey | WUHGCCVXBHUUSZ-UHFFFAOYSA-N |
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| XLogP | 4.70 |
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| TPSA | 86.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.73 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone?
The IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone (CID 146402925) is [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone.
What is the SMILES notation for [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone?
The canonical SMILES for [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone is CCCC(C)Nc1ncc2c(C3CCN(C(=O)C4CCCCN4C)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone?
The InChIKey is WUHGCCVXBHUUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N6O2/c1-4-7-20(2)31-29-30-18-24-25(19-35(27(24)32-29)22-9-11-23(36)12-10-22)21-13-16-34(17-14-21)28(37)26-8-5-6-15-33(26)3/h18-23,26,36H,4-17H2,1-3H3,(H,30,31,32).
What are the key properties of [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone?
[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone has a molecular weight of 510.73 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1-methylpiperidin-2-yl)methanone is sourced from PubChem (CID 146402925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).