About 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one
2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one (PubChem CID 88567657) has the molecular formula C25H31ClN8O2
and a molecular weight of 511.03 g/mol. Its IUPAC name is 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one |
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| PubChem CID | 88567657 |
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| Molecular Formula | C25H31ClN8O2 |
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| Molecular Weight | 511.03 g/mol |
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| Exact Mass | 510.23 |
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| IUPAC Name | 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one |
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| SMILES | CC[C@H]1CN(c2nc3ncccc3c(=O)n2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1 |
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| InChI | InChI=1S/C25H31ClN8O2/c1-3-16-15-33(25-30-22-19(5-4-10-28-22)23(35)31(25)2)13-14-34(16)17-8-11-32(12-9-17)24(36)18-6-7-20(26)29-21(18)27/h4-7,10,16-17H,3,8-9,11-15H2,1-2H3,(H2,27,29)/t16-/m0/s1 |
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| InChIKey | BJACWCCJVNFJCQ-INIZCTEOSA-N |
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| XLogP | 2.16 |
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| TPSA | 113.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 4 |
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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 | 511.03 |
| LogP ≤ 5 | 2.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one (CID 88567657) is 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one is CC[C@H]1CN(c2nc3ncccc3c(=O)n2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one?
The InChIKey is BJACWCCJVNFJCQ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H31ClN8O2/c1-3-16-15-33(25-30-22-19(5-4-10-28-22)23(35)31(25)2)13-14-34(16)17-8-11-32(12-9-17)24(36)18-6-7-20(26)29-21(18)27/h4-7,10,16-17H,3,8-9,11-15H2,1-2H3,(H2,27,29)/t16-/m0/s1.
What are the key properties of 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one?
2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one has a molecular weight of 511.03 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-methylpyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 88567657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).