5-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine

C27H25F2N7O — CID 165120402

About 5-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine

5-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine (PubChem CID 165120402) has the molecular formula C27H25F2N7O and a molecular weight of 501.54 g/mol. Its IUPAC name is 5-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 5-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
• PubChem CID: 165120402
• Molecular Formula: C27H25F2N7O
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.21
• IUPAC Name: 5-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine
• SMILES: CN1CC[C@H](Oc2cc(-c3cnn(C)c3)cc3ncnc(Nc4ccc5ncccc5c4F)c23)[C@@H](F)C1
• InChI: InChI=1S/C27H25F2N7O/c1-35-9-7-23(19(28)14-35)37-24-11-16(17-12-33-36(2)13-17)10-22-25(24)27(32-15-31-22)34-21-6-5-20-18(26(21)29)4-3-8-30-20/h3-6,8,10-13,15,19,23H,7,9,14H2,1-2H3,(H,31,32,34)/t19-,23-/m0/s1
• InChIKey: QURRWMRCHQUJMB-CVDCTZTESA-N
• XLogP: 4.88
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine?

The IUPAC name of 5-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine (CID 165120402) is 5-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine.

What is the SMILES notation for 5-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine?

The canonical SMILES for 5-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine is CN1CC[C@H](Oc2cc(-c3cnn(C)c3)cc3ncnc(Nc4ccc5ncccc5c4F)c23)[C@@H](F)C1.

What is the InChIKey of 5-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine?

The InChIKey is QURRWMRCHQUJMB-CVDCTZTESA-N. The full InChI is InChI=1S/C27H25F2N7O/c1-35-9-7-23(19(28)14-35)37-24-11-16(17-12-33-36(2)13-17)10-22-25(24)27(32-15-31-22)34-21-6-5-20-18(26(21)29)4-3-8-30-20/h3-6,8,10-13,15,19,23H,7,9,14H2,1-2H3,(H,31,32,34)/t19-,23-/m0/s1.

What are the key properties of 5-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine?

5-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine has a molecular weight of 501.54 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxy-N-(5-fluoroquinolin-6-yl)-7-(1-methylpyrazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 165120402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).