[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol

C22H25FN8O2 — CID 90147371

About [4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol

[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol (PubChem CID 90147371) has the molecular formula C22H25FN8O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is [4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol.

Molecular Properties

• Compound Name: [4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol
• PubChem CID: 90147371
• Molecular Formula: C22H25FN8O2
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.21
• IUPAC Name: [4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol
• SMILES: Cc1cc(Nc2cc(N3CCNC(CO)C3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1
• InChI: InChI=1S/C22H25FN8O2/c1-12-7-15-16(25-12)3-4-17(21(15)23)33-22-27-18(26-19-8-13(2)29-30-19)9-20(28-22)31-6-5-24-14(10-31)11-32/h3-4,7-9,14,24-25,32H,5-6,10-11H2,1-2H3,(H2,26,27,28,29,30)
• InChIKey: KGLZJXWKPUDHAK-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 127.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol?

The IUPAC name of [4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol (CID 90147371) is [4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol.

What is the SMILES notation for [4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol?

The canonical SMILES for [4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol is Cc1cc(Nc2cc(N3CCNC(CO)C3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1.

What is the InChIKey of [4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol?

The InChIKey is KGLZJXWKPUDHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O2/c1-12-7-15-16(25-12)3-4-17(21(15)23)33-22-27-18(26-19-8-13(2)29-30-19)9-20(28-22)31-6-5-24-14(10-31)11-32/h3-4,7-9,14,24-25,32H,5-6,10-11H2,1-2H3,(H2,26,27,28,29,30).

What are the key properties of [4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol?

[4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol has a molecular weight of 452.49 g/mol, XLogP of 2.74, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-yl]methanol is sourced from PubChem (CID 90147371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).