[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone

C25H27FN8O — CID 166626363

IUPAC[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESCCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCNCC4)cn3)ncc2F)c2cccnc21
InChIInChI=1S/C25H27FN8O/c1-3-16(2)34-15-19(18-5-4-8-28-23(18)34)22-20(26)14-30-25(32-22)31-21-7-6-17(13-29-21)24(35)33-11-9-27-10-12-33/h4-8,13-16,27H,3,9-12H2,1-2H3,(H,29,30,31,32)
InChIKeySBKJAWVXVBLZEB-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.79
Rot. Bonds6

About [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone

[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (PubChem CID 166626363) has the molecular formula C25H27FN8O and a molecular weight of 474.54 g/mol. Its IUPAC name is [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
PubChem CID166626363
Molecular FormulaC25H27FN8O
Molecular Weight474.54 g/mol
Exact Mass474.23
IUPAC Name[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESCCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCNCC4)cn3)ncc2F)c2cccnc21
InChIInChI=1S/C25H27FN8O/c1-3-16(2)34-15-19(18-5-4-8-28-23(18)34)22-20(26)14-30-25(32-22)31-21-7-6-17(13-29-21)24(35)33-11-9-27-10-12-33/h4-8,13-16,27H,3,9-12H2,1-2H3,(H,29,30,31,32)
InChIKeySBKJAWVXVBLZEB-UHFFFAOYSA-N
XLogP3.79
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The IUPAC name of [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (CID 166626363) is [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The canonical SMILES for [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone is CCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCNCC4)cn3)ncc2F)c2cccnc21.
What is the InChIKey of [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The InChIKey is SBKJAWVXVBLZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O/c1-3-16(2)34-15-19(18-5-4-8-28-23(18)34)22-20(26)14-30-25(32-22)31-21-7-6-17(13-29-21)24(35)33-11-9-27-10-12-33/h4-8,13-16,27H,3,9-12H2,1-2H3,(H,29,30,31,32).
What are the key properties of [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
[6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone has a molecular weight of 474.54 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-(1-butan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 166626363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).