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

C24H25FN8O — CID 166625848

IUPAC[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCNCC4)cn3)ncc2F)c2cccnc21
InChIInChI=1S/C24H25FN8O/c1-15(2)33-14-18(17-4-3-7-27-22(17)33)21-19(25)13-29-24(31-21)30-20-6-5-16(12-28-20)23(34)32-10-8-26-9-11-32/h3-7,12-15,26H,8-11H2,1-2H3,(H,28,29,30,31)
InChIKeyLWNRNPDBDXGZSQ-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.40
Rot. Bonds5

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

[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (PubChem CID 166625848) has the molecular formula C24H25FN8O and a molecular weight of 460.52 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]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
PubChem CID166625848
Molecular FormulaC24H25FN8O
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCNCC4)cn3)ncc2F)c2cccnc21
InChIInChI=1S/C24H25FN8O/c1-15(2)33-14-18(17-4-3-7-27-22(17)33)21-19(25)13-29-24(31-21)30-20-6-5-16(12-28-20)23(34)32-10-8-26-9-11-32/h3-7,12-15,26H,8-11H2,1-2H3,(H,28,29,30,31)
InChIKeyLWNRNPDBDXGZSQ-UHFFFAOYSA-N
XLogP3.40
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
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]-piperazin-1-ylmethanone 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]-piperazin-1-ylmethanone?
The IUPAC name of [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (CID 166625848) is [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone.
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]-piperazin-1-ylmethanone?
The canonical SMILES for [6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone is CC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCNCC4)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]-piperazin-1-ylmethanone?
The InChIKey is LWNRNPDBDXGZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O/c1-15(2)33-14-18(17-4-3-7-27-22(17)33)21-19(25)13-29-24(31-21)30-20-6-5-16(12-28-20)23(34)32-10-8-26-9-11-32/h3-7,12-15,26H,8-11H2,1-2H3,(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]-piperazin-1-ylmethanone?
[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone has a molecular weight of 460.52 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 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]-piperazin-1-ylmethanone is sourced from PubChem (CID 166625848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).