About 2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118313559) has the molecular formula C26H30ClN7O2
and a molecular weight of 508.03 g/mol. Its IUPAC name is 2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide |
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| PubChem CID | 118313559 |
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| Molecular Formula | C26H30ClN7O2 |
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| Molecular Weight | 508.03 g/mol |
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| Exact Mass | 507.21 |
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| IUPAC Name | 2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide |
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| SMILES | O=C(NCc1ncccn1)c1cnc(N2CCC3(CCC3)CC2)nc1NCc1ccc(CO)c(Cl)c1 |
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| InChI | InChI=1S/C26H30ClN7O2/c27-21-13-18(3-4-19(21)17-35)14-30-23-20(24(36)31-16-22-28-9-2-10-29-22)15-32-25(33-23)34-11-7-26(8-12-34)5-1-6-26/h2-4,9-10,13,15,35H,1,5-8,11-12,14,16-17H2,(H,31,36)(H,30,32,33) |
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| InChIKey | DERLTJTYCPQGFH-UHFFFAOYSA-N |
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| XLogP | 3.72 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.03 |
| LogP ≤ 5 | 3.72 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118313559) is 2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is O=C(NCc1ncccn1)c1cnc(N2CCC3(CCC3)CC2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is DERLTJTYCPQGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O2/c27-21-13-18(3-4-19(21)17-35)14-30-23-20(24(36)31-16-22-28-9-2-10-29-22)15-32-25(33-23)34-11-7-26(8-12-34)5-1-6-26/h2-4,9-10,13,15,35H,1,5-8,11-12,14,16-17H2,(H,31,36)(H,30,32,33).
What are the key properties of 2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 508.03 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-azaspiro[3.5]nonan-7-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).