About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118313547) has the molecular formula C23H24ClN7O2
and a molecular weight of 465.95 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide |
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| PubChem CID | 118313547 |
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| Molecular Formula | C23H24ClN7O2 |
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| Molecular Weight | 465.95 g/mol |
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| Exact Mass | 465.17 |
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| IUPAC Name | 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide |
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| SMILES | O=C(NCc1ncccn1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1 |
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| InChI | InChI=1S/C23H24ClN7O2/c24-19-6-14(2-3-15(19)13-32)8-27-21-18(22(33)28-10-20-25-4-1-5-26-20)9-29-23(30-21)31-11-16-7-17(16)12-31/h1-6,9,16-17,32H,7-8,10-13H2,(H,28,33)(H,27,29,30) |
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| InChIKey | HPIJRPGMSRCIHG-UHFFFAOYSA-N |
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| XLogP | 2.41 |
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| TPSA | 116.16 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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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 | 465.95 |
| LogP ≤ 5 | 2.41 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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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-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118313547) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-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-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is O=C(NCc1ncccn1)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-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is HPIJRPGMSRCIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O2/c24-19-6-14(2-3-15(19)13-32)8-27-21-18(22(33)28-10-20-25-4-1-5-26-20)9-29-23(30-21)31-11-16-7-17(16)12-31/h1-6,9,16-17,32H,7-8,10-13H2,(H,28,33)(H,27,29,30).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 465.95 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).