1-[3-[[6-[2-(4-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one

C20H17ClN6O2 — CID 150844827

IUPAC1-[3-[[6-[2-(4-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2cncc(-c3cnc(Oc4ccc(Cl)cc4)nc3)n2)C1
InChIInChI=1S/C20H17ClN6O2/c1-2-19(28)27-11-15(12-27)25-18-10-22-9-17(26-18)13-7-23-20(24-8-13)29-16-5-3-14(21)4-6-16/h2-10,15H,1,11-12H2,(H,25,26)
InChIKeyKOTNEADOEAFILF-UHFFFAOYSA-N
MW408.85 g/mol
LogP3.19
Rot. Bonds6

About 1-[3-[[6-[2-(4-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one

1-[3-[[6-[2-(4-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one (PubChem CID 150844827) has the molecular formula C20H17ClN6O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is 1-[3-[[6-[2-(4-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[6-[2-(4-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one
PubChem CID150844827
Molecular FormulaC20H17ClN6O2
Molecular Weight408.85 g/mol
Exact Mass408.11
IUPAC Name1-[3-[[6-[2-(4-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2cncc(-c3cnc(Oc4ccc(Cl)cc4)nc3)n2)C1
InChIInChI=1S/C20H17ClN6O2/c1-2-19(28)27-11-15(12-27)25-18-10-22-9-17(26-18)13-7-23-20(24-8-13)29-16-5-3-14(21)4-6-16/h2-10,15H,1,11-12H2,(H,25,26)
InChIKeyKOTNEADOEAFILF-UHFFFAOYSA-N
XLogP3.19
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.19
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

1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 151572028
1-[3-[[6-[2-(3-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]methyl]-3-methylazetidin-1-yl]prop-2-en-1-one
CID 160524964
(3S)-3-[[6-[2-(3-chloroanilino)pyrimidin-5-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylic acid
CID 155098031
1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one
CID 150362662
1-[3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]-3-methylazetidin-1-yl]prop-2-en-1-one
CID 151519355
1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one
CID 158634297
1-[3-[3-(2-anilino-5-chloropyrimidin-4-yl)oxyanilino]azetidin-1-yl]prop-2-en-1-one
CID 141326168
5-(4-methoxy-2-pyridinyl)-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one
CID 118251431
1-[3-(4-chlorophenyl)sulfanylazetidin-1-yl]prop-2-en-1-one
CID 149163645
1-[3-[[6-[2-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-5-yl]pyrazin-2-yl]methyl]azetidin-1-yl]prop-2-en-1-one
CID 162012459
3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one
CID 118251391
1-(3-pyrimidin-2-yloxyazetidin-1-yl)prop-2-en-1-one
CID 166410249

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[2-(4-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[6-[2-(4-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one (CID 150844827) is 1-[3-[[6-[2-(4-chlorophenoxy)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-(4-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[6-[2-(4-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Nc2cncc(-c3cnc(Oc4ccc(Cl)cc4)nc3)n2)C1.
What is the InChIKey of 1-[3-[[6-[2-(4-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is KOTNEADOEAFILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2/c1-2-19(28)27-11-15(12-27)25-18-10-22-9-17(26-18)13-7-23-20(24-8-13)29-16-5-3-14(21)4-6-16/h2-10,15H,1,11-12H2,(H,25,26).
What are the key properties of 1-[3-[[6-[2-(4-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[6-[2-(4-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 408.85 g/mol, XLogP of 3.19, 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-(4-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 150844827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).