About 2-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-oxoacetaldehyde
2-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-oxoacetaldehyde (PubChem CID 164613175) has the molecular formula C29H28ClFN6O3
and a molecular weight of 563.03 g/mol. Its IUPAC name is 2-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-oxoacetaldehyde.
Molecular Properties
| Compound Name | 2-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-oxoacetaldehyde |
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| PubChem CID | 164613175 |
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| Molecular Formula | C29H28ClFN6O3 |
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| Molecular Weight | 563.03 g/mol |
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| Exact Mass | 562.19 |
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| IUPAC Name | 2-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-oxoacetaldehyde |
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| SMILES | Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)C=O)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21 |
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| InChI | InChI=1S/C29H28ClFN6O3/c1-16(2)24-26(17(3)9-10-32-24)37-28-20(13-21(30)25(33-28)19-7-5-6-8-22(19)31)27(34-29(37)40)36-12-11-35(14-18(36)4)23(39)15-38/h5-10,13,15-16,18H,11-12,14H2,1-4H3/t18-/m0/s1 |
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| InChIKey | GXMQSMQCFYBLLU-SFHVURJKSA-N |
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| XLogP | 4.30 |
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| TPSA | 101.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 563.03 |
| LogP ≤ 5 | 4.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-oxoacetaldehyde (CID 164613175) is 2-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-oxoacetaldehyde is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)C=O)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21.
What is the InChIKey of 2-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-oxoacetaldehyde?
The InChIKey is GXMQSMQCFYBLLU-SFHVURJKSA-N. The full InChI is InChI=1S/C29H28ClFN6O3/c1-16(2)24-26(17(3)9-10-32-24)37-28-20(13-21(30)25(33-28)19-7-5-6-8-22(19)31)27(34-29(37)40)36-12-11-35(14-18(36)4)23(39)15-38/h5-10,13,15-16,18H,11-12,14H2,1-4H3/t18-/m0/s1.
What are the key properties of 2-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-oxoacetaldehyde?
2-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-oxoacetaldehyde has a molecular weight of 563.03 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 164613175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).