4-[4-[(1-amino-3-pyridin-4-yliminoprop-1-en-2-yl)amino]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C28H23F2N7O2 — CID 174013598

About 4-[4-[(1-amino-3-pyridin-4-yliminoprop-1-en-2-yl)amino]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[4-[(1-amino-3-pyridin-4-yliminoprop-1-en-2-yl)amino]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 174013598) has the molecular formula C28H23F2N7O2 and a molecular weight of 527.54 g/mol. Its IUPAC name is 4-[4-[(1-amino-3-pyridin-4-yliminoprop-1-en-2-yl)amino]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1-amino-3-pyridin-4-yliminoprop-1-en-2-yl)amino]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 174013598
• Molecular Formula: C28H23F2N7O2
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.19
• IUPAC Name: 4-[4-[(1-amino-3-pyridin-4-yliminoprop-1-en-2-yl)amino]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NC(=CN)/C=N/c5ccncc5)nc(OC)nc4c3F)c12
• InChI: InChI=1S/C28H23F2N7O2/c1-3-19-22(29)5-4-15-10-18(38)11-20(23(15)19)25-24(30)26-21(14-34-25)27(37-28(36-26)39-2)35-17(12-31)13-33-16-6-8-32-9-7-16/h4-14,38H,3,31H2,1-2H3,(H,35,36,37)/b17-12?,33-13+
• InChIKey: HWDKYDAGLCJZGE-JUZJQXMRSA-N
• XLogP: 5.41
• TPSA: 131.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-amino-3-pyridin-4-yliminoprop-1-en-2-yl)amino]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-[(1-amino-3-pyridin-4-yliminoprop-1-en-2-yl)amino]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 174013598) is 4-[4-[(1-amino-3-pyridin-4-yliminoprop-1-en-2-yl)amino]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1-amino-3-pyridin-4-yliminoprop-1-en-2-yl)amino]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-[(1-amino-3-pyridin-4-yliminoprop-1-en-2-yl)amino]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NC(=CN)/C=N/c5ccncc5)nc(OC)nc4c3F)c12.

What is the InChIKey of 4-[4-[(1-amino-3-pyridin-4-yliminoprop-1-en-2-yl)amino]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The InChIKey is HWDKYDAGLCJZGE-JUZJQXMRSA-N. The full InChI is InChI=1S/C28H23F2N7O2/c1-3-19-22(29)5-4-15-10-18(38)11-20(23(15)19)25-24(30)26-21(14-34-25)27(37-28(36-26)39-2)35-17(12-31)13-33-16-6-8-32-9-7-16/h4-14,38H,3,31H2,1-2H3,(H,35,36,37)/b17-12?,33-13+.

What are the key properties of 4-[4-[(1-amino-3-pyridin-4-yliminoprop-1-en-2-yl)amino]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

4-[4-[(1-amino-3-pyridin-4-yliminoprop-1-en-2-yl)amino]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 527.54 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1-amino-3-pyridin-4-yliminoprop-1-en-2-yl)amino]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174013598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).