1-[3-[[6-[2-(3,5-difluorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one

C20H16F2N6O2 — CID 151548678

IUPAC1-[3-[[6-[2-(3,5-difluorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2cncc(-c3cnc(Oc4cc(F)cc(F)c4)nc3)n2)C1
InChIInChI=1S/C20H16F2N6O2/c1-2-19(29)28-10-15(11-28)26-18-9-23-8-17(27-18)12-6-24-20(25-7-12)30-16-4-13(21)3-14(22)5-16/h2-9,15H,1,10-11H2,(H,26,27)
InChIKeyPZZLNYBCLHIHEG-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.81
Rot. Bonds6

About 1-[3-[[6-[2-(3,5-difluorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one

1-[3-[[6-[2-(3,5-difluorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one (PubChem CID 151548678) has the molecular formula C20H16F2N6O2 and a molecular weight of 410.38 g/mol. Its IUPAC name is 1-[3-[[6-[2-(3,5-difluorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[6-[2-(3,5-difluorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one
PubChem CID151548678
Molecular FormulaC20H16F2N6O2
Molecular Weight410.38 g/mol
Exact Mass410.13
IUPAC Name1-[3-[[6-[2-(3,5-difluorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2cncc(-c3cnc(Oc4cc(F)cc(F)c4)nc3)n2)C1
InChIInChI=1S/C20H16F2N6O2/c1-2-19(29)28-10-15(11-28)26-18-9-23-8-17(27-18)12-6-24-20(25-7-12)30-16-4-13(21)3-14(22)5-16/h2-9,15H,1,10-11H2,(H,26,27)
InChIKeyPZZLNYBCLHIHEG-UHFFFAOYSA-N
XLogP2.81
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5S)-N-[2-(4-fluorophenoxy)pyrimidin-5-yl]-5-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 139600336
2-(4-Fluorophenoxy)-4-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)pyrimidine
CID 9910722
2-(3-Fluorophenoxy)-4-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)pyrimidine
CID 15872404
2-(2-Fluoro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 15872405
2-(3,4-difluorophenoxy)-4-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)pyrimidine
CID 15872408
2-(3,5-Difluoro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 44269241
N-[[4-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]methyl]-N-methylprop-2-enamide
CID 59174299
1-[(3R)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 59174367
N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174476
1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 59174557
(E)-4-(dimethylamino)-N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]but-2-enamide
CID 59174584
1-[3-[[5-Fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 59174602

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[2-(3,5-difluorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[6-[2-(3,5-difluorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one (CID 151548678) is 1-[3-[[6-[2-(3,5-difluorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[6-[2-(3,5-difluorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[6-[2-(3,5-difluorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Nc2cncc(-c3cnc(Oc4cc(F)cc(F)c4)nc3)n2)C1.
What is the InChIKey of 1-[3-[[6-[2-(3,5-difluorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is PZZLNYBCLHIHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O2/c1-2-19(29)28-10-15(11-28)26-18-9-23-8-17(27-18)12-6-24-20(25-7-12)30-16-4-13(21)3-14(22)5-16/h2-9,15H,1,10-11H2,(H,26,27).
What are the key properties of 1-[3-[[6-[2-(3,5-difluorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[6-[2-(3,5-difluorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 410.38 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[2-(3,5-difluorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 151548678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).