About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide (PubChem CID 118313555) has the molecular formula C25H32ClN5O2
and a molecular weight of 470.02 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide |
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| PubChem CID | 118313555 |
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| Molecular Formula | C25H32ClN5O2 |
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| Molecular Weight | 470.02 g/mol |
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| Exact Mass | 469.22 |
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| IUPAC Name | 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide |
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| SMILES | O=C(NC1CCCCCC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1 |
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| InChI | InChI=1S/C25H32ClN5O2/c26-22-9-16(7-8-17(22)15-32)11-27-23-21(24(33)29-20-5-3-1-2-4-6-20)12-28-25(30-23)31-13-18-10-19(18)14-31/h7-9,12,18-20,32H,1-6,10-11,13-15H2,(H,29,33)(H,27,28,30) |
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| InChIKey | JZLSSDLVAXXXAC-UHFFFAOYSA-N |
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| XLogP | 4.14 |
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| TPSA | 90.38 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 470.02 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide (CID 118313555) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide is O=C(NC1CCCCCC1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide?
The InChIKey is JZLSSDLVAXXXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O2/c26-22-9-16(7-8-17(22)15-32)11-27-23-21(24(33)29-20-5-3-1-2-4-6-20)12-28-25(30-23)31-13-18-10-19(18)14-31/h7-9,12,18-20,32H,1-6,10-11,13-15H2,(H,29,33)(H,27,28,30).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide has a molecular weight of 470.02 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-cycloheptylpyrimidine-5-carboxamide is sourced from PubChem (CID 118313555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).