N-[1-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]but-2-ynamide

C20H17FN8O — CID 171725460

IUPACN-[1-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]but-2-ynamide
SMILESCC#CC(=O)Nc1cnc2c(c1)c(C)cn2-c1nc(Nc2ccnn2C)ncc1F
InChIInChI=1S/C20H17FN8O/c1-4-5-17(30)25-13-8-14-12(2)11-29(18(14)22-9-13)19-15(21)10-23-20(27-19)26-16-6-7-24-28(16)3/h6-11H,1-3H3,(H,25,30)(H,23,26,27)
InChIKeyOAAUETGBUPBQIE-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.70
Rot. Bonds4

About N-[1-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]but-2-ynamide

N-[1-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]but-2-ynamide (PubChem CID 171725460) has the molecular formula C20H17FN8O and a molecular weight of 404.41 g/mol. Its IUPAC name is N-[1-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[1-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]but-2-ynamide
PubChem CID171725460
Molecular FormulaC20H17FN8O
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC NameN-[1-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]but-2-ynamide
SMILESCC#CC(=O)Nc1cnc2c(c1)c(C)cn2-c1nc(Nc2ccnn2C)ncc1F
InChIInChI=1S/C20H17FN8O/c1-4-5-17(30)25-13-8-14-12(2)11-29(18(14)22-9-13)19-15(21)10-23-20(27-19)26-16-6-7-24-28(16)3/h6-11H,1-3H3,(H,25,30)(H,23,26,27)
InChIKeyOAAUETGBUPBQIE-UHFFFAOYSA-N
XLogP2.70
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]but-2-ynamide?
The IUPAC name of N-[1-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]but-2-ynamide (CID 171725460) is N-[1-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]but-2-ynamide.
What is the SMILES notation for N-[1-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]but-2-ynamide?
The canonical SMILES for N-[1-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]but-2-ynamide is CC#CC(=O)Nc1cnc2c(c1)c(C)cn2-c1nc(Nc2ccnn2C)ncc1F.
What is the InChIKey of N-[1-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]but-2-ynamide?
The InChIKey is OAAUETGBUPBQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN8O/c1-4-5-17(30)25-13-8-14-12(2)11-29(18(14)22-9-13)19-15(21)10-23-20(27-19)26-16-6-7-24-28(16)3/h6-11H,1-3H3,(H,25,30)(H,23,26,27).
What are the key properties of N-[1-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]but-2-ynamide?
N-[1-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]but-2-ynamide has a molecular weight of 404.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-fluoro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-methylpyrrolo[2,3-b]pyridin-5-yl]but-2-ynamide is sourced from PubChem (CID 171725460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).