N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide

C17H18F2N6O — CID 59422306

IUPACN-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide
SMILESCCNC(=O)C(C)(C)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C17H18F2N6O/c1-4-20-16(26)17(2,3)25-15-12(19)8-23-14(24-15)11-7-22-13-10(11)5-9(18)6-21-13/h5-8H,4H2,1-3H3,(H,20,26)(H,21,22)(H,23,24,25)
InChIKeyWLIDPXCPPIQLJY-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.62
Rot. Bonds5

About N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide

N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide (PubChem CID 59422306) has the molecular formula C17H18F2N6O and a molecular weight of 360.37 g/mol. Its IUPAC name is N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide.

Molecular Properties

Compound NameN-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide
PubChem CID59422306
Molecular FormulaC17H18F2N6O
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC NameN-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide
SMILESCCNC(=O)C(C)(C)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C17H18F2N6O/c1-4-20-16(26)17(2,3)25-15-12(19)8-23-14(24-15)11-7-22-13-10(11)5-9(18)6-21-13/h5-8H,4H2,1-3H3,(H,20,26)(H,21,22)(H,23,24,25)
InChIKeyWLIDPXCPPIQLJY-UHFFFAOYSA-N
XLogP2.62
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide?
The IUPAC name of N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide (CID 59422306) is N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide.
What is the SMILES notation for N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide?
The canonical SMILES for N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide is CCNC(=O)C(C)(C)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.
What is the InChIKey of N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide?
The InChIKey is WLIDPXCPPIQLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O/c1-4-20-16(26)17(2,3)25-15-12(19)8-23-14(24-15)11-7-22-13-10(11)5-9(18)6-21-13/h5-8H,4H2,1-3H3,(H,20,26)(H,21,22)(H,23,24,25).
What are the key properties of N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide?
N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide has a molecular weight of 360.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide is sourced from PubChem (CID 59422306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).