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

C28H31FN8O3 — CID 134573348

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

[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 134573348) has the molecular formula C28H31FN8O3 and a molecular weight of 546.61 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]-morpholin-4-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]-morpholin-4-ylmethanone
• PubChem CID: 134573348
• Molecular Formula: C28H31FN8O3
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.25
• IUPAC Name: [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone
• SMILES: Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3C(=O)N3CCOCC3)ccc2[nH]1
• InChI: InChI=1S/C28H31FN8O3/c1-18-15-20-21(33-18)4-5-22(25(20)29)40-27-24(28(38)37-11-13-39-14-12-37)26(31-17-32-27)34-23-6-3-19(16-30-23)36-9-7-35(2)8-10-36/h3-6,15-17,33H,7-14H2,1-2H3,(H,30,31,32,34)
• InChIKey: QBMGSDWTNIDNDL-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 111.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-morpholin-4-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]-morpholin-4-ylmethanone (CID 134573348) is [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-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]-morpholin-4-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]-morpholin-4-ylmethanone is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3C(=O)N3CCOCC3)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]-morpholin-4-ylmethanone?

The InChIKey is QBMGSDWTNIDNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O3/c1-18-15-20-21(33-18)4-5-22(25(20)29)40-27-24(28(38)37-11-13-39-14-12-37)26(31-17-32-27)34-23-6-3-19(16-30-23)36-9-7-35(2)8-10-36/h3-6,15-17,33H,7-14H2,1-2H3,(H,30,31,32,34).

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]-morpholin-4-ylmethanone?

[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 546.61 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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]-morpholin-4-ylmethanone is sourced from PubChem (CID 134573348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).