About 4-[[[3-chloro-6-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-6-pyridin-4-yl-1H-pyridin-2-yl]amino]methyl]oxane-4-carbonitrile
4-[[[3-chloro-6-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-6-pyridin-4-yl-1H-pyridin-2-yl]amino]methyl]oxane-4-carbonitrile (PubChem CID 175694020) has the molecular formula C27H39ClN6O2
and a molecular weight of 515.10 g/mol. Its IUPAC name is 4-[[[3-chloro-6-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-6-pyridin-4-yl-1H-pyridin-2-yl]amino]methyl]oxane-4-carbonitrile.
Molecular Properties
| Compound Name | 4-[[[3-chloro-6-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-6-pyridin-4-yl-1H-pyridin-2-yl]amino]methyl]oxane-4-carbonitrile |
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| PubChem CID | 175694020 |
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| Molecular Formula | C27H39ClN6O2 |
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| Molecular Weight | 515.10 g/mol |
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| Exact Mass | 514.28 |
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| IUPAC Name | 4-[[[3-chloro-6-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-6-pyridin-4-yl-1H-pyridin-2-yl]amino]methyl]oxane-4-carbonitrile |
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| SMILES | COC[C@@H](C)NC1CCC(NC2(c3ccncc3)C=CC(Cl)=C(NCC3(C#N)CCOCC3)N2)CC1 |
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| InChI | InChI=1S/C27H39ClN6O2/c1-20(17-35-2)32-22-3-5-23(6-4-22)33-27(21-8-13-30-14-9-21)10-7-24(28)25(34-27)31-19-26(18-29)11-15-36-16-12-26/h7-10,13-14,20,22-23,31-34H,3-6,11-12,15-17,19H2,1-2H3/t20-,22?,23?,27?/m1/s1 |
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| InChIKey | UPYSKCZYQNFYHU-ZLGYQBEOSA-N |
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| XLogP | 3.24 |
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| TPSA | 103.26 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.10 |
| LogP ≤ 5 | 3.24 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-[[[3-chloro-6-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-6-pyridin-4-yl-1H-pyridin-2-yl]amino]methyl]oxane-4-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[[3-chloro-6-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-6-pyridin-4-yl-1H-pyridin-2-yl]amino]methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[[3-chloro-6-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-6-pyridin-4-yl-1H-pyridin-2-yl]amino]methyl]oxane-4-carbonitrile (CID 175694020) is 4-[[[3-chloro-6-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-6-pyridin-4-yl-1H-pyridin-2-yl]amino]methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[[3-chloro-6-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-6-pyridin-4-yl-1H-pyridin-2-yl]amino]methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[[3-chloro-6-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-6-pyridin-4-yl-1H-pyridin-2-yl]amino]methyl]oxane-4-carbonitrile is COC[C@@H](C)NC1CCC(NC2(c3ccncc3)C=CC(Cl)=C(NCC3(C#N)CCOCC3)N2)CC1.
What is the InChIKey of 4-[[[3-chloro-6-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-6-pyridin-4-yl-1H-pyridin-2-yl]amino]methyl]oxane-4-carbonitrile?
The InChIKey is UPYSKCZYQNFYHU-ZLGYQBEOSA-N. The full InChI is InChI=1S/C27H39ClN6O2/c1-20(17-35-2)32-22-3-5-23(6-4-22)33-27(21-8-13-30-14-9-21)10-7-24(28)25(34-27)31-19-26(18-29)11-15-36-16-12-26/h7-10,13-14,20,22-23,31-34H,3-6,11-12,15-17,19H2,1-2H3/t20-,22?,23?,27?/m1/s1.
What are the key properties of 4-[[[3-chloro-6-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-6-pyridin-4-yl-1H-pyridin-2-yl]amino]methyl]oxane-4-carbonitrile?
4-[[[3-chloro-6-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-6-pyridin-4-yl-1H-pyridin-2-yl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 515.10 g/mol, XLogP of 3.24, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-chloro-6-[[4-[[(2R)-1-methoxypropan-2-yl]amino]cyclohexyl]amino]-6-pyridin-4-yl-1H-pyridin-2-yl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 175694020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).