About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118313548) has the molecular formula C24H25ClN6O2
and a molecular weight of 464.96 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-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-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide |
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| PubChem CID | 118313548 |
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| Molecular Formula | C24H25ClN6O2 |
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| Molecular Weight | 464.96 g/mol |
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| Exact Mass | 464.17 |
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| IUPAC Name | 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide |
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| SMILES | O=C(NCc1ccccn1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1 |
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| InChI | InChI=1S/C24H25ClN6O2/c25-21-7-15(4-5-16(21)14-32)9-27-22-20(23(33)28-10-19-3-1-2-6-26-19)11-29-24(30-22)31-12-17-8-18(17)13-31/h1-7,11,17-18,32H,8-10,12-14H2,(H,28,33)(H,27,29,30) |
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| InChIKey | AMPWMXJMPAAYFY-UHFFFAOYSA-N |
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| XLogP | 3.02 |
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| TPSA | 103.27 Ų |
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| H-Bond Donors | 3 |
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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 | 464.96 |
| LogP ≤ 5 | 3.02 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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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-(pyridin-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-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118313548) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-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-(pyridin-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-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide is O=C(NCc1ccccn1)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-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is AMPWMXJMPAAYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c25-21-7-15(4-5-16(21)14-32)9-27-22-20(23(33)28-10-19-3-1-2-6-26-19)11-29-24(30-22)31-12-17-8-18(17)13-31/h1-7,11,17-18,32H,8-10,12-14H2,(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-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 464.96 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).