N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C21H20FN5O2 — CID 59174383

IUPACN-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(NCc3ccc(OC)cc3)ncc2F)c1
InChIInChI=1S/C21H20FN5O2/c1-3-19(28)25-15-5-4-6-16(11-15)26-20-18(22)13-24-21(27-20)23-12-14-7-9-17(29-2)10-8-14/h3-11,13H,1,12H2,2H3,(H,25,28)(H2,23,24,26,27)
InChIKeyOJFPPWSHCNEZAG-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.10
Rot. Bonds8

About N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174383) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID59174383
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC NameN-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(NCc3ccc(OC)cc3)ncc2F)c1
InChIInChI=1S/C21H20FN5O2/c1-3-19(28)25-15-5-4-6-16(11-15)26-20-18(22)13-24-21(27-20)23-12-14-7-9-17(29-2)10-8-14/h3-11,13H,1,12H2,2H3,(H,25,28)(H2,23,24,26,27)
InChIKeyOJFPPWSHCNEZAG-UHFFFAOYSA-N
XLogP4.10
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.10
H-Bond Donors ≤ 53
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-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174383) is N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(NCc3ccc(OC)cc3)ncc2F)c1.
What is the InChIKey of N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is OJFPPWSHCNEZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-3-19(28)25-15-5-4-6-16(11-15)26-20-18(22)13-24-21(27-20)23-12-14-7-9-17(29-2)10-8-14/h3-11,13H,1,12H2,2H3,(H,25,28)(H2,23,24,26,27).
What are the key properties of N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 393.42 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).