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

C30H32FN9O — CID 163256137

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

2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol (PubChem CID 163256137) has the molecular formula C30H32FN9O and a molecular weight of 553.65 g/mol. Its IUPAC name is 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-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-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol
• PubChem CID: 163256137
• Molecular Formula: C30H32FN9O
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.27
• IUPAC Name: 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol
• SMILES: CC(C)(CO)n1cc(-c2cc3c(N4CC=C(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
• InChI: InChI=1S/C30H32FN9O/c1-29(2,18-41)40-17-22(13-36-40)21-12-26-28(35-19-37-39(26)16-21)38-10-8-20(9-11-38)27-33-14-24(15-34-27)30(3,32)23-4-6-25(31)7-5-23/h4-8,12-17,19,41H,9-11,18,32H2,1-3H3/t30-/m0/s1
• InChIKey: FLCDZIQYQIMOHW-PMERELPUSA-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-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-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-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol (CID 163256137) is 2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-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-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-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-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol is CC(C)(CO)n1cc(-c2cc3c(N4CC=C(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.

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

The InChIKey is FLCDZIQYQIMOHW-PMERELPUSA-N. The full InChI is InChI=1S/C30H32FN9O/c1-29(2,18-41)40-17-22(13-36-40)21-12-26-28(35-19-37-39(26)16-21)38-10-8-20(9-11-38)27-33-14-24(15-34-27)30(3,32)23-4-6-25(31)7-5-23/h4-8,12-17,19,41H,9-11,18,32H2,1-3H3/t30-/m0/s1.

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

2-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-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-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 163256137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).