N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide

C21H21FN6O2 — CID 59174299

IUPACN-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3ccc(OC)nc3)ncc2F)cc1
InChIInChI=1S/C21H21FN6O2/c1-4-19(29)28(2)13-14-5-7-15(8-6-14)25-20-17(22)12-24-21(27-20)26-16-9-10-18(30-3)23-11-16/h4-12H,1,13H2,2-3H3,(H2,24,25,26,27)
InChIKeyORNPRGFDPUFYNM-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.65
Rot. Bonds8

About N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide

N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide (PubChem CID 59174299) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
PubChem CID59174299
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC NameN-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3ccc(OC)nc3)ncc2F)cc1
InChIInChI=1S/C21H21FN6O2/c1-4-19(29)28(2)13-14-5-7-15(8-6-14)25-20-17(22)12-24-21(27-20)26-16-9-10-18(30-3)23-11-16/h4-12H,1,13H2,2-3H3,(H2,24,25,26,27)
InChIKeyORNPRGFDPUFYNM-UHFFFAOYSA-N
XLogP3.65
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
The IUPAC name of N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide (CID 59174299) is N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide is C=CC(=O)N(C)Cc1ccc(Nc2nc(Nc3ccc(OC)nc3)ncc2F)cc1.
What is the InChIKey of N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
The InChIKey is ORNPRGFDPUFYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-4-19(29)28(2)13-14-5-7-15(8-6-14)25-20-17(22)12-24-21(27-20)26-16-9-10-18(30-3)23-11-16/h4-12H,1,13H2,2-3H3,(H2,24,25,26,27).
What are the key properties of N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide?
N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide has a molecular weight of 408.44 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 59174299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).