About 5-chloro-N-[4-(8-chloro-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-3-fluoropyridin-2-amine
5-chloro-N-[4-(8-chloro-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-3-fluoropyridin-2-amine (PubChem CID 118224898) has the molecular formula C24H21Cl2FN8
and a molecular weight of 511.39 g/mol. Its IUPAC name is 5-chloro-N-[4-(8-chloro-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-3-fluoropyridin-2-amine.
Molecular Properties
| Compound Name | 5-chloro-N-[4-(8-chloro-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-3-fluoropyridin-2-amine |
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| PubChem CID | 118224898 |
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| Molecular Formula | C24H21Cl2FN8 |
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| Molecular Weight | 511.39 g/mol |
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| Exact Mass | 510.13 |
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| IUPAC Name | 5-chloro-N-[4-(8-chloro-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-3-fluoropyridin-2-amine |
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| SMILES | Fc1cc(Cl)cnc1Nc1cc(-c2nc(N3CCNCC3)c3c(C4CC4)cnc(Cl)c3n2)ccn1 |
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| InChI | InChI=1S/C24H21Cl2FN8/c25-15-10-17(27)23(31-11-15)32-18-9-14(3-4-29-18)22-33-20-19(16(13-1-2-13)12-30-21(20)26)24(34-22)35-7-5-28-6-8-35/h3-4,9-13,28H,1-2,5-8H2,(H,29,31,32) |
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| InChIKey | GFSSMWRGSZICAE-UHFFFAOYSA-N |
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| XLogP | 4.96 |
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| TPSA | 91.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.39 |
| LogP ≤ 5 | 4.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze 5-chloro-N-[4-(8-chloro-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-3-fluoropyridin-2-amine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-N-[4-(8-chloro-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-3-fluoropyridin-2-amine?
The IUPAC name of 5-chloro-N-[4-(8-chloro-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-3-fluoropyridin-2-amine (CID 118224898) is 5-chloro-N-[4-(8-chloro-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-3-fluoropyridin-2-amine.
What is the SMILES notation for 5-chloro-N-[4-(8-chloro-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-3-fluoropyridin-2-amine?
The canonical SMILES for 5-chloro-N-[4-(8-chloro-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-3-fluoropyridin-2-amine is Fc1cc(Cl)cnc1Nc1cc(-c2nc(N3CCNCC3)c3c(C4CC4)cnc(Cl)c3n2)ccn1.
What is the InChIKey of 5-chloro-N-[4-(8-chloro-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-3-fluoropyridin-2-amine?
The InChIKey is GFSSMWRGSZICAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN8/c25-15-10-17(27)23(31-11-15)32-18-9-14(3-4-29-18)22-33-20-19(16(13-1-2-13)12-30-21(20)26)24(34-22)35-7-5-28-6-8-35/h3-4,9-13,28H,1-2,5-8H2,(H,29,31,32).
What are the key properties of 5-chloro-N-[4-(8-chloro-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-3-fluoropyridin-2-amine?
5-chloro-N-[4-(8-chloro-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-3-fluoropyridin-2-amine has a molecular weight of 511.39 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(8-chloro-5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]-3-fluoropyridin-2-amine is sourced from PubChem (CID 118224898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).