N-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C22H23FN6O3 — CID 59174311

IUPACN-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(C)(C)O)nc3)ncc2F)c1
InChIInChI=1S/C22H23FN6O3/c1-4-18(30)26-14-6-5-7-15(10-14)27-20-17(23)12-25-21(29-20)28-16-8-9-19(24-11-16)32-13-22(2,3)31/h4-12,31H,1,13H2,2-3H3,(H,26,30)(H2,25,27,28,29)
InChIKeyYYBUJDSEMIDJKA-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.77
Rot. Bonds9

About N-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174311) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID59174311
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC NameN-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(C)(C)O)nc3)ncc2F)c1
InChIInChI=1S/C22H23FN6O3/c1-4-18(30)26-14-6-5-7-15(10-14)27-20-17(23)12-25-21(29-20)28-16-8-9-19(24-11-16)32-13-22(2,3)31/h4-12,31H,1,13H2,2-3H3,(H,26,30)(H2,25,27,28,29)
InChIKeyYYBUJDSEMIDJKA-UHFFFAOYSA-N
XLogP3.77
TPSA121.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174311) is N-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC(C)(C)O)nc3)ncc2F)c1.
What is the InChIKey of N-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is YYBUJDSEMIDJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-4-18(30)26-14-6-5-7-15(10-14)27-20-17(23)12-25-21(29-20)28-16-8-9-19(24-11-16)32-13-22(2,3)31/h4-12,31H,1,13H2,2-3H3,(H,26,30)(H2,25,27,28,29).
What are the key properties of N-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 438.46 g/mol, XLogP of 3.77, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-2-[[6-(2-hydroxy-2-methylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).