1-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-ol

C26H28FN5O2 — CID 158771841

About 1-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-ol

1-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 158771841) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-ol
• PubChem CID: 158771841
• Molecular Formula: C26H28FN5O2
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.22
• IUPAC Name: 1-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-ol
• SMILES: C/C=C/C1=CC(Nc2cc(N3CCC(O)CC3)nc(Oc3ccc4c(c3F)C=C(C)C4)n2)=NC1
• InChI: InChI=1S/C26H28FN5O2/c1-3-4-17-13-22(28-15-17)29-23-14-24(32-9-7-19(33)8-10-32)31-26(30-23)34-21-6-5-18-11-16(2)12-20(18)25(21)27/h3-6,12-14,19,33H,7-11,15H2,1-2H3,(H,28,29,30,31)/b4-3+
• InChIKey: VMWFWTSVCFKCOK-ONEGZZNKSA-N
• XLogP: 4.66
• TPSA: 82.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-ol?

The IUPAC name of 1-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-ol (CID 158771841) is 1-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-ol.

What is the SMILES notation for 1-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-ol?

The canonical SMILES for 1-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-ol is C/C=C/C1=CC(Nc2cc(N3CCC(O)CC3)nc(Oc3ccc4c(c3F)C=C(C)C4)n2)=NC1.

What is the InChIKey of 1-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-ol?

The InChIKey is VMWFWTSVCFKCOK-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-3-4-17-13-22(28-15-17)29-23-14-24(32-9-7-19(33)8-10-32)31-26(30-23)34-21-6-5-18-11-16(2)12-20(18)25(21)27/h3-6,12-14,19,33H,7-11,15H2,1-2H3,(H,28,29,30,31)/b4-3+.

What are the key properties of 1-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-ol?

1-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 461.54 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-[[3-[(E)-prop-1-enyl]-2H-pyrrol-5-yl]amino]pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 158771841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).