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

C18H20F2N6O — CID 59422195

IUPACN-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide
SMILESCCN(C)C(=O)C(C)(C)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C18H20F2N6O/c1-5-26(4)17(27)18(2,3)25-16-13(20)9-23-15(24-16)12-8-22-14-11(12)6-10(19)7-21-14/h6-9H,5H2,1-4H3,(H,21,22)(H,23,24,25)
InChIKeyFEPSNXCVUPLROD-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.97
Rot. Bonds5

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

N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide (PubChem CID 59422195) has the molecular formula C18H20F2N6O and a molecular weight of 374.40 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]-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide
PubChem CID59422195
Molecular FormulaC18H20F2N6O
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC NameN-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide
SMILESCCN(C)C(=O)C(C)(C)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C18H20F2N6O/c1-5-26(4)17(27)18(2,3)25-16-13(20)9-23-15(24-16)12-8-22-14-11(12)6-10(19)7-21-14/h6-9H,5H2,1-4H3,(H,21,22)(H,23,24,25)
InChIKeyFEPSNXCVUPLROD-UHFFFAOYSA-N
XLogP2.97
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
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]-N,2-dimethylpropanamide?
The IUPAC name of N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide (CID 59422195) is N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide.
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]-N,2-dimethylpropanamide?
The canonical SMILES for N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide is CCN(C)C(=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]-N,2-dimethylpropanamide?
The InChIKey is FEPSNXCVUPLROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O/c1-5-26(4)17(27)18(2,3)25-16-13(20)9-23-15(24-16)12-8-22-14-11(12)6-10(19)7-21-14/h6-9H,5H2,1-4H3,(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]-N,2-dimethylpropanamide?
N-ethyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide has a molecular weight of 374.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 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]-N,2-dimethylpropanamide is sourced from PubChem (CID 59422195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).