1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one

C21H17ClFN5O2 — CID 150362662

IUPAC1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2cncc(-c3cnc(Oc4cccc(Cl)c4F)nc3)c2)C1
InChIInChI=1S/C21H17ClFN5O2/c1-2-19(29)28-11-16(12-28)27-15-6-13(7-24-10-15)14-8-25-21(26-9-14)30-18-5-3-4-17(22)20(18)23/h2-10,16,27H,1,11-12H2
InChIKeyGWAOULQEDOVPRJ-UHFFFAOYSA-N
MW425.85 g/mol
LogP3.93
Rot. Bonds6

About 1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one

1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one (PubChem CID 150362662) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is 1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one
PubChem CID150362662
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC Name1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2cncc(-c3cnc(Oc4cccc(Cl)c4F)nc3)c2)C1
InChIInChI=1S/C21H17ClFN5O2/c1-2-19(29)28-11-16(12-28)27-15-6-13(7-24-10-15)14-8-25-21(26-9-14)30-18-5-3-4-17(22)20(18)23/h2-10,16,27H,1,11-12H2
InChIKeyGWAOULQEDOVPRJ-UHFFFAOYSA-N
XLogP3.93
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 53.93
H-Bond Donors ≤ 51
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 1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one (CID 150362662) is 1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Nc2cncc(-c3cnc(Oc4cccc(Cl)c4F)nc3)c2)C1.
What is the InChIKey of 1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is GWAOULQEDOVPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c1-2-19(29)28-11-16(12-28)27-15-6-13(7-24-10-15)14-8-25-21(26-9-14)30-18-5-3-4-17(22)20(18)23/h2-10,16,27H,1,11-12H2.
What are the key properties of 1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 425.85 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]amino]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 150362662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).