1-[5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone

C26H28FN7O — CID 137497362

IUPAC1-[5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone
SMILESCC(=O)c1cc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2n1C(C)C
InChIInChI=1S/C26H28FN7O/c1-16(2)34-22-6-4-18(12-19(22)13-23(34)17(3)35)25-21(27)15-30-26(32-25)31-24-7-5-20(14-29-24)33-10-8-28-9-11-33/h4-7,12-16,28H,8-11H2,1-3H3,(H,29,30,31,32)
InChIKeyVFYOURKNCAQEBG-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.57
Rot. Bonds6

About 1-[5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone

1-[5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone (PubChem CID 137497362) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is 1-[5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone
PubChem CID137497362
Molecular FormulaC26H28FN7O
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC Name1-[5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone
SMILESCC(=O)c1cc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2n1C(C)C
InChIInChI=1S/C26H28FN7O/c1-16(2)34-22-6-4-18(12-19(22)13-23(34)17(3)35)25-21(27)15-30-26(32-25)31-24-7-5-20(14-29-24)33-10-8-28-9-11-33/h4-7,12-16,28H,8-11H2,1-3H3,(H,29,30,31,32)
InChIKeyVFYOURKNCAQEBG-UHFFFAOYSA-N
XLogP4.57
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone?
The IUPAC name of 1-[5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone (CID 137497362) is 1-[5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone?
The canonical SMILES for 1-[5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone is CC(=O)c1cc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2n1C(C)C.
What is the InChIKey of 1-[5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone?
The InChIKey is VFYOURKNCAQEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-16(2)34-22-6-4-18(12-19(22)13-23(34)17(3)35)25-21(27)15-30-26(32-25)31-24-7-5-20(14-29-24)33-10-8-28-9-11-33/h4-7,12-16,28H,8-11H2,1-3H3,(H,29,30,31,32).
What are the key properties of 1-[5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone?
1-[5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone has a molecular weight of 473.56 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-1-propan-2-ylindol-2-yl]ethanone is sourced from PubChem (CID 137497362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).