N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C21H17FN6O2 — CID 59174356

IUPACN-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2F)c1
InChIInChI=1S/C21H17FN6O2/c1-2-18(29)24-13-4-3-5-14(10-13)25-20-16(22)11-23-21(28-20)26-15-6-7-17-12(8-15)9-19(30)27-17/h2-8,10-11H,1,9H2,(H,24,29)(H,27,30)(H2,23,25,26,28)
InChIKeyAGFKHUQYDGJBJG-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.72
Rot. Bonds6

About N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174356) has the molecular formula C21H17FN6O2 and a molecular weight of 404.41 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID59174356
Molecular FormulaC21H17FN6O2
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC NameN-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2F)c1
InChIInChI=1S/C21H17FN6O2/c1-2-18(29)24-13-4-3-5-14(10-13)25-20-16(22)11-23-21(28-20)26-15-6-7-17-12(8-15)9-19(30)27-17/h2-8,10-11H,1,9H2,(H,24,29)(H,27,30)(H2,23,25,26,28)
InChIKeyAGFKHUQYDGJBJG-UHFFFAOYSA-N
XLogP3.72
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174356) is N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2F)c1.
What is the InChIKey of N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is AGFKHUQYDGJBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2/c1-2-18(29)24-13-4-3-5-14(10-13)25-20-16(22)11-23-21(28-20)26-15-6-7-17-12(8-15)9-19(30)27-17/h2-8,10-11H,1,9H2,(H,24,29)(H,27,30)(H2,23,25,26,28).
What are the key properties of N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 404.41 g/mol, XLogP of 3.72, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).