4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine

C25H27F2N7 — CID 129202759

IUPAC4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
SMILESCCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21
InChIInChI=1S/C25H27F2N7/c1-4-25(3)15(2)31-23-18(25)11-16(12-19(23)26)22-20(27)14-30-24(33-22)32-21-6-5-17(13-29-21)34-9-7-28-8-10-34/h5-6,11-14,28H,4,7-10H2,1-3H3,(H,29,30,32,33)
InChIKeyIDNJKMAZNUUVIO-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.74
Rot. Bonds5

About 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine

4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 129202759) has the molecular formula C25H27F2N7 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
PubChem CID129202759
Molecular FormulaC25H27F2N7
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
SMILESCCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21
InChIInChI=1S/C25H27F2N7/c1-4-25(3)15(2)31-23-18(25)11-16(12-19(23)26)22-20(27)14-30-24(33-22)32-21-6-5-17(13-29-21)34-9-7-28-8-10-34/h5-6,11-14,28H,4,7-10H2,1-3H3,(H,29,30,32,33)
InChIKeyIDNJKMAZNUUVIO-UHFFFAOYSA-N
XLogP4.74
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (CID 129202759) is 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is CCC1(C)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc21.
What is the InChIKey of 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The InChIKey is IDNJKMAZNUUVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7/c1-4-25(3)15(2)31-23-18(25)11-16(12-19(23)26)22-20(27)14-30-24(33-22)32-21-6-5-17(13-29-21)34-9-7-28-8-10-34/h5-6,11-14,28H,4,7-10H2,1-3H3,(H,29,30,32,33).
What are the key properties of 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 463.54 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-7-fluoro-2,3-dimethylindol-5-yl)-5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 129202759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).