1-[4,7-difluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone

C25H24F3N7O2 — CID 122520729

IUPAC1-[4,7-difluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone
SMILESCC(=O)n1c(C)cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3F)cc(F)c21
InChIInChI=1S/C25H24F3N7O2/c1-14-10-17-21(27)19(11-18(26)23(17)35(14)15(2)36)37-25-22(28)24(30-13-31-25)32-20-5-4-16(12-29-20)34-8-6-33(3)7-9-34/h4-5,10-13H,6-9H2,1-3H3,(H,29,30,31,32)
InChIKeyJJMSBRQGTBNXTA-UHFFFAOYSA-N
MW511.51 g/mol
LogP4.50
Rot. Bonds5

About 1-[4,7-difluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone

1-[4,7-difluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone (PubChem CID 122520729) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is 1-[4,7-difluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4,7-difluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone
PubChem CID122520729
Molecular FormulaC25H24F3N7O2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC Name1-[4,7-difluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone
SMILESCC(=O)n1c(C)cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3F)cc(F)c21
InChIInChI=1S/C25H24F3N7O2/c1-14-10-17-21(27)19(11-18(26)23(17)35(14)15(2)36)37-25-22(28)24(30-13-31-25)32-20-5-4-16(12-29-20)34-8-6-33(3)7-9-34/h4-5,10-13H,6-9H2,1-3H3,(H,29,30,31,32)
InChIKeyJJMSBRQGTBNXTA-UHFFFAOYSA-N
XLogP4.50
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4,7-difluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4,7-difluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone?
The IUPAC name of 1-[4,7-difluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone (CID 122520729) is 1-[4,7-difluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone.
What is the SMILES notation for 1-[4,7-difluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone?
The canonical SMILES for 1-[4,7-difluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone is CC(=O)n1c(C)cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cn4)c3F)cc(F)c21.
What is the InChIKey of 1-[4,7-difluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone?
The InChIKey is JJMSBRQGTBNXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-14-10-17-21(27)19(11-18(26)23(17)35(14)15(2)36)37-25-22(28)24(30-13-31-25)32-20-5-4-16(12-29-20)34-8-6-33(3)7-9-34/h4-5,10-13H,6-9H2,1-3H3,(H,29,30,31,32).
What are the key properties of 1-[4,7-difluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone?
1-[4,7-difluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone has a molecular weight of 511.51 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7-difluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone is sourced from PubChem (CID 122520729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).