1-(4-fluorophenyl)-1-[2-[1-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-5-yl]ethanamine

C31H32FN9O — CID 167019225

About 1-(4-fluorophenyl)-1-[2-[1-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-5-yl]ethanamine

1-(4-fluorophenyl)-1-[2-[1-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-5-yl]ethanamine (PubChem CID 167019225) has the molecular formula C31H32FN9O and a molecular weight of 565.66 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[2-[1-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-5-yl]ethanamine.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-1-[2-[1-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-5-yl]ethanamine
• PubChem CID: 167019225
• Molecular Formula: C31H32FN9O
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.27
• IUPAC Name: 1-(4-fluorophenyl)-1-[2-[1-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-5-yl]ethanamine
• SMILES: CC(N)(c1ccc(F)cc1)c1cnc(C2=CCN(c3ncnn4cc(-c5cnn(C6CCOCC6)c5)cc34)CC2)nc1
• InChI: InChI=1S/C31H32FN9O/c1-31(33,24-2-4-26(32)5-3-24)25-16-34-29(35-17-25)21-6-10-39(11-7-21)30-28-14-22(18-41(28)38-20-36-30)23-15-37-40(19-23)27-8-12-42-13-9-27/h2-6,14-20,27H,7-13,33H2,1H3
• InChIKey: DHHNXLXIIGVFMA-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 112.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[2-[1-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-5-yl]ethanamine?

The IUPAC name of 1-(4-fluorophenyl)-1-[2-[1-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-5-yl]ethanamine (CID 167019225) is 1-(4-fluorophenyl)-1-[2-[1-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-5-yl]ethanamine.

What is the SMILES notation for 1-(4-fluorophenyl)-1-[2-[1-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-5-yl]ethanamine?

The canonical SMILES for 1-(4-fluorophenyl)-1-[2-[1-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-5-yl]ethanamine is CC(N)(c1ccc(F)cc1)c1cnc(C2=CCN(c3ncnn4cc(-c5cnn(C6CCOCC6)c5)cc34)CC2)nc1.

What is the InChIKey of 1-(4-fluorophenyl)-1-[2-[1-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-5-yl]ethanamine?

The InChIKey is DHHNXLXIIGVFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN9O/c1-31(33,24-2-4-26(32)5-3-24)25-16-34-29(35-17-25)21-6-10-39(11-7-21)30-28-14-22(18-41(28)38-20-36-30)23-15-37-40(19-23)27-8-12-42-13-9-27/h2-6,14-20,27H,7-13,33H2,1H3.

What are the key properties of 1-(4-fluorophenyl)-1-[2-[1-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-5-yl]ethanamine?

1-(4-fluorophenyl)-1-[2-[1-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-5-yl]ethanamine has a molecular weight of 565.66 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-1-[2-[1-[6-[1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-5-yl]ethanamine is sourced from PubChem (CID 167019225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).