[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-5-yn-1-yl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone

C30H32FN7O2 — CID 122519350

About [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-5-yn-1-yl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone

[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-5-yn-1-yl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone (PubChem CID 122519350) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-5-yn-1-yl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-5-yn-1-yl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone
• PubChem CID: 122519350
• Molecular Formula: C30H32FN7O2
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.26
• IUPAC Name: [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-5-yn-1-yl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone
• SMILES: Cc1cc2c(F)c(Oc3ncnc(Nc4c#cc(N5CCN(C)CC5)cc4)c3C(=O)N3CCCCC3)ccc2[nH]1
• InChI: InChI=1S/C30H32FN7O2/c1-20-18-23-24(34-20)10-11-25(27(23)31)40-29-26(30(39)38-12-4-3-5-13-38)28(32-19-33-29)35-21-6-8-22(9-7-21)37-16-14-36(2)15-17-37/h6,8,10-11,18-19,34H,3-5,12-17H2,1-2H3,(H,32,33,35)
• InChIKey: OXKKDAJQPHNBNZ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-5-yn-1-yl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone?

The IUPAC name of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-5-yn-1-yl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone (CID 122519350) is [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-5-yn-1-yl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-5-yn-1-yl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone?

The canonical SMILES for [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-5-yn-1-yl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone is Cc1cc2c(F)c(Oc3ncnc(Nc4c#cc(N5CCN(C)CC5)cc4)c3C(=O)N3CCCCC3)ccc2[nH]1.

What is the InChIKey of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-5-yn-1-yl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone?

The InChIKey is OXKKDAJQPHNBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-20-18-23-24(34-20)10-11-25(27(23)31)40-29-26(30(39)38-12-4-3-5-13-38)28(32-19-33-29)35-21-6-8-22(9-7-21)37-16-14-36(2)15-17-37/h6,8,10-11,18-19,34H,3-5,12-17H2,1-2H3,(H,32,33,35).

What are the key properties of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-5-yn-1-yl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone?

[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-5-yn-1-yl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone has a molecular weight of 541.63 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-5-yn-1-yl]amino]pyrimidin-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 122519350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).