About 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one (PubChem CID 58395708) has the molecular formula C25H24ClFN6O3
and a molecular weight of 510.96 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one.
Molecular Properties
| Compound Name | 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one |
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| PubChem CID | 58395708 |
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| Molecular Formula | C25H24ClFN6O3 |
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| Molecular Weight | 510.96 g/mol |
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| Exact Mass | 510.16 |
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| IUPAC Name | 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one |
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| SMILES | COn1c(=O)c(-c2c(F)cccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(CO)c3)nc21 |
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| InChI | InChI=1S/C25H24ClFN6O3/c1-36-33-23-15(12-18(24(33)35)22-19(26)3-2-4-20(22)27)13-29-25(31-23)30-17-5-6-21(16(11-17)14-34)32-9-7-28-8-10-32/h2-6,11-13,28,34H,7-10,14H2,1H3,(H,29,30,31) |
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| InChIKey | IOOWWENVMRLSCF-UHFFFAOYSA-N |
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| XLogP | 2.95 |
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| TPSA | 104.54 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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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 | 510.96 |
| LogP ≤ 5 | 2.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one (CID 58395708) is 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one is COn1c(=O)c(-c2c(F)cccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(CO)c3)nc21.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IOOWWENVMRLSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O3/c1-36-33-23-15(12-18(24(33)35)22-19(26)3-2-4-20(22)27)13-29-25(31-23)30-17-5-6-21(16(11-17)14-34)32-9-7-28-8-10-32/h2-6,11-13,28,34H,7-10,14H2,1H3,(H,29,30,31).
What are the key properties of 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one has a molecular weight of 510.96 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-2-[3-(hydroxymethyl)-4-piperazin-1-ylanilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58395708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).