[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone

C29H33FN8O2 — CID 122520888

About [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone

[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone (PubChem CID 122520888) has the molecular formula C29H33FN8O2 and a molecular weight of 544.64 g/mol. Its IUPAC name is [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone
• PubChem CID: 122520888
• Molecular Formula: C29H33FN8O2
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.27
• IUPAC Name: [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone
• SMILES: Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3C(=O)N3CCCCC3)ccc2[nH]1
• InChI: InChI=1S/C29H33FN8O2/c1-19-16-21-22(34-19)7-8-23(26(21)30)40-28-25(29(39)38-10-4-3-5-11-38)27(32-18-33-28)35-24-9-6-20(17-31-24)37-14-12-36(2)13-15-37/h6-9,16-18,34H,3-5,10-15H2,1-2H3,(H,31,32,33,35)
• InChIKey: DXLZCZXLBAGLJV-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 102.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone?

The IUPAC name of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone (CID 122520888) is [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone?

The canonical SMILES for [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3C(=O)N3CCCCC3)ccc2[nH]1.

What is the InChIKey of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone?

The InChIKey is DXLZCZXLBAGLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O2/c1-19-16-21-22(34-19)7-8-23(26(21)30)40-28-25(29(39)38-10-4-3-5-11-38)27(32-18-33-28)35-24-9-6-20(17-31-24)37-14-12-36(2)13-15-37/h6-9,16-18,34H,3-5,10-15H2,1-2H3,(H,31,32,33,35).

What are the key properties of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone?

[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone has a molecular weight of 544.64 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 122520888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).