About 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea (PubChem CID 167106038) has the molecular formula C24H34N6O3
and a molecular weight of 454.58 g/mol. Its IUPAC name is 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea.
Molecular Properties
| Compound Name | 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea |
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| PubChem CID | 167106038 |
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| Molecular Formula | C24H34N6O3 |
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| Molecular Weight | 454.58 g/mol |
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| Exact Mass | 454.27 |
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| IUPAC Name | 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea |
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| SMILES | Cc1nc(/C(N)=C(\CNC(=O)NCc2ccccc2)N(C)N)ccc1OC1CCCC(O)C1 |
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| InChI | InChI=1S/C24H34N6O3/c1-16-22(33-19-10-6-9-18(31)13-19)12-11-20(29-16)23(25)21(30(2)26)15-28-24(32)27-14-17-7-4-3-5-8-17/h3-5,7-8,11-12,18-19,31H,6,9-10,13-15,25-26H2,1-2H3,(H2,27,28,32)/b23-21- |
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| InChIKey | BQGAXGYQKLNORN-LNVKXUELSA-N |
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| XLogP | 2.00 |
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| TPSA | 138.76 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 454.58 |
| LogP ≤ 5 | 2.00 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea?
The IUPAC name of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea (CID 167106038) is 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea.
What is the SMILES notation for 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea?
The canonical SMILES for 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea is Cc1nc(/C(N)=C(\CNC(=O)NCc2ccccc2)N(C)N)ccc1OC1CCCC(O)C1.
What is the InChIKey of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea?
The InChIKey is BQGAXGYQKLNORN-LNVKXUELSA-N. The full InChI is InChI=1S/C24H34N6O3/c1-16-22(33-19-10-6-9-18(31)13-19)12-11-20(29-16)23(25)21(30(2)26)15-28-24(32)27-14-17-7-4-3-5-8-17/h3-5,7-8,11-12,18-19,31H,6,9-10,13-15,25-26H2,1-2H3,(H2,27,28,32)/b23-21-.
What are the key properties of 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea?
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea has a molecular weight of 454.58 g/mol, XLogP of 2.00, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea is sourced from PubChem (CID 167106038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).