About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide (PubChem CID 118313556) has the molecular formula C24H31ClN6O2
and a molecular weight of 471.01 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide |
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| PubChem CID | 118313556 |
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| Molecular Formula | C24H31ClN6O2 |
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| Molecular Weight | 471.01 g/mol |
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| Exact Mass | 470.22 |
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| IUPAC Name | 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide |
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| SMILES | CN1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1 |
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| InChI | InChI=1S/C24H31ClN6O2/c1-30-6-4-19(5-7-30)28-23(33)20-11-27-24(31-12-17-9-18(17)13-31)29-22(20)26-10-15-2-3-16(14-32)21(25)8-15/h2-3,8,11,17-19,32H,4-7,9-10,12-14H2,1H3,(H,28,33)(H,26,27,29) |
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| InChIKey | QSNTZFXMHBZYJC-UHFFFAOYSA-N |
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| XLogP | 2.51 |
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| TPSA | 93.62 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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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 | 471.01 |
| LogP ≤ 5 | 2.51 |
| 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-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide (CID 118313556) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide is CN1CCC(NC(=O)c2cnc(N3CC4CC4C3)nc2NCc2ccc(CO)c(Cl)c2)CC1.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide?
The InChIKey is QSNTZFXMHBZYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O2/c1-30-6-4-19(5-7-30)28-23(33)20-11-27-24(31-12-17-9-18(17)13-31)29-22(20)26-10-15-2-3-16(14-32)21(25)8-15/h2-3,8,11,17-19,32H,4-7,9-10,12-14H2,1H3,(H,28,33)(H,26,27,29).
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide has a molecular weight of 471.01 g/mol, XLogP of 2.51, 7 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-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).