[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C25H27FN8O — CID 166627385

IUPAC[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cn3)ncc2F)c2cccnc21
InChIInChI=1S/C25H27FN8O/c1-16(2)34-15-19(18-5-4-8-27-23(18)34)22-20(26)14-29-25(31-22)30-21-7-6-17(13-28-21)24(35)33-11-9-32(3)10-12-33/h4-8,13-16H,9-12H2,1-3H3,(H,28,29,30,31)
InChIKeyHMBBGEYXFQLFSV-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.74
Rot. Bonds5

About [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone

[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 166627385) has the molecular formula C25H27FN8O and a molecular weight of 474.54 g/mol. Its IUPAC name is [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID166627385
Molecular FormulaC25H27FN8O
Molecular Weight474.54 g/mol
Exact Mass474.23
IUPAC Name[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cn3)ncc2F)c2cccnc21
InChIInChI=1S/C25H27FN8O/c1-16(2)34-15-19(18-5-4-8-27-23(18)34)22-20(26)14-29-25(31-22)30-21-7-6-17(13-28-21)24(35)33-11-9-32(3)10-12-33/h4-8,13-16H,9-12H2,1-3H3,(H,28,29,30,31)
InChIKeyHMBBGEYXFQLFSV-UHFFFAOYSA-N
XLogP3.74
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 166627385) is [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is CC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(C)CC4)cn3)ncc2F)c2cccnc21.
What is the InChIKey of [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HMBBGEYXFQLFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O/c1-16(2)34-15-19(18-5-4-8-27-23(18)34)22-20(26)14-29-25(31-22)30-21-7-6-17(13-28-21)24(35)33-11-9-32(3)10-12-33/h4-8,13-16H,9-12H2,1-3H3,(H,28,29,30,31).
What are the key properties of [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 474.54 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 166627385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).