2-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol

C30H32FN9O — CID 167019187

About 2-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol

2-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol (PubChem CID 167019187) has the molecular formula C30H32FN9O and a molecular weight of 553.65 g/mol. Its IUPAC name is 2-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 2-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol
• PubChem CID: 167019187
• Molecular Formula: C30H32FN9O
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.27
• IUPAC Name: 2-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol
• SMILES: CC(N)(c1ccc(F)cc1)c1cnc(N2CC=C(c3ncnn4cc(-c5cnn(C(C)(C)CO)c5)cc34)CC2)nc1
• InChI: InChI=1S/C30H32FN9O/c1-29(2,18-41)40-17-22(13-36-40)21-12-26-27(35-19-37-39(26)16-21)20-8-10-38(11-9-20)28-33-14-24(15-34-28)30(3,32)23-4-6-25(31)7-5-23/h4-8,12-17,19,41H,9-11,18,32H2,1-3H3
• InChIKey: FBQGFYCADQVEAE-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 123.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol (CID 167019187) is 2-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol.

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

The canonical SMILES for 2-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol is CC(N)(c1ccc(F)cc1)c1cnc(N2CC=C(c3ncnn4cc(-c5cnn(C(C)(C)CO)c5)cc34)CC2)nc1.

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

The InChIKey is FBQGFYCADQVEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN9O/c1-29(2,18-41)40-17-22(13-36-40)21-12-26-27(35-19-37-39(26)16-21)20-8-10-38(11-9-20)28-33-14-24(15-34-28)30(3,32)23-4-6-25(31)7-5-23/h4-8,12-17,19,41H,9-11,18,32H2,1-3H3.

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

2-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol has a molecular weight of 553.65 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[1-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 167019187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).