1-[4-[[4-[4-[5-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

C26H31FN10O2 — CID 118031431

About 1-[4-[[4-[4-[5-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[[4-[4-[5-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 118031431) has the molecular formula C26H31FN10O2 and a molecular weight of 534.60 g/mol. Its IUPAC name is 1-[4-[[4-[4-[5-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[[4-[4-[5-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
• PubChem CID: 118031431
• Molecular Formula: C26H31FN10O2
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.26
• IUPAC Name: 1-[4-[[4-[4-[5-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
• SMILES: CC(C)(O)Cn1cc(Nc2ncnc(N3CCN(c4ncc([C@](C)(O)c5ccc(F)cc5)cn4)CC3)n2)cn1
• InChI: InChI=1S/C26H31FN10O2/c1-25(2,38)16-37-15-21(14-32-37)33-22-30-17-31-24(34-22)36-10-8-35(9-11-36)23-28-12-19(13-29-23)26(3,39)18-4-6-20(27)7-5-18/h4-7,12-15,17,38-39H,8-11,16H2,1-3H3,(H,30,31,33,34)/t26-/m1/s1
• InChIKey: OEEZRHGQGLMSDP-AREMUKBSSA-N
• XLogP: 2.09
• TPSA: 141.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-[5-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?

The IUPAC name of 1-[4-[[4-[4-[5-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol (CID 118031431) is 1-[4-[[4-[4-[5-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[4-[[4-[4-[5-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?

The canonical SMILES for 1-[4-[[4-[4-[5-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1cc(Nc2ncnc(N3CCN(c4ncc([C@](C)(O)c5ccc(F)cc5)cn4)CC3)n2)cn1.

What is the InChIKey of 1-[4-[[4-[4-[5-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?

The InChIKey is OEEZRHGQGLMSDP-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31FN10O2/c1-25(2,38)16-37-15-21(14-32-37)33-22-30-17-31-24(34-22)36-10-8-35(9-11-36)23-28-12-19(13-29-23)26(3,39)18-4-6-20(27)7-5-18/h4-7,12-15,17,38-39H,8-11,16H2,1-3H3,(H,30,31,33,34)/t26-/m1/s1.

What are the key properties of 1-[4-[[4-[4-[5-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol?

1-[4-[[4-[4-[5-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 534.60 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[4-[5-[(1R)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 118031431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).