1-[3-[1-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxy-3-methylazetidin-1-yl]prop-2-en-1-one

C20H23N5O2S — CID 172571962

IUPAC1-[3-[1-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxy-3-methylazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)(Oc2nc(Nc3ncc(C)s3)cc3c2ccn3CC)C1
InChIInChI=1S/C20H23N5O2S/c1-5-17(26)25-11-20(4,12-25)27-18-14-7-8-24(6-2)15(14)9-16(22-18)23-19-21-10-13(3)28-19/h5,7-10H,1,6,11-12H2,2-4H3,(H,21,22,23)
InChIKeyTUMWJZPEJKTAQO-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.73
Rot. Bonds6

About 1-[3-[1-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxy-3-methylazetidin-1-yl]prop-2-en-1-one

1-[3-[1-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxy-3-methylazetidin-1-yl]prop-2-en-1-one (PubChem CID 172571962) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[3-[1-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxy-3-methylazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[1-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxy-3-methylazetidin-1-yl]prop-2-en-1-one
PubChem CID172571962
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name1-[3-[1-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxy-3-methylazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)(Oc2nc(Nc3ncc(C)s3)cc3c2ccn3CC)C1
InChIInChI=1S/C20H23N5O2S/c1-5-17(26)25-11-20(4,12-25)27-18-14-7-8-24(6-2)15(14)9-16(22-18)23-19-21-10-13(3)28-19/h5,7-10H,1,6,11-12H2,2-4H3,(H,21,22,23)
InChIKeyTUMWJZPEJKTAQO-UHFFFAOYSA-N
XLogP3.73
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxy-3-methylazetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[1-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxy-3-methylazetidin-1-yl]prop-2-en-1-one (CID 172571962) is 1-[3-[1-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxy-3-methylazetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[1-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxy-3-methylazetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[1-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxy-3-methylazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)(Oc2nc(Nc3ncc(C)s3)cc3c2ccn3CC)C1.
What is the InChIKey of 1-[3-[1-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxy-3-methylazetidin-1-yl]prop-2-en-1-one?
The InChIKey is TUMWJZPEJKTAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-5-17(26)25-11-20(4,12-25)27-18-14-7-8-24(6-2)15(14)9-16(22-18)23-19-21-10-13(3)28-19/h5,7-10H,1,6,11-12H2,2-4H3,(H,21,22,23).
What are the key properties of 1-[3-[1-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxy-3-methylazetidin-1-yl]prop-2-en-1-one?
1-[3-[1-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxy-3-methylazetidin-1-yl]prop-2-en-1-one has a molecular weight of 397.50 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-ethyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrrolo[3,2-c]pyridin-4-yl]oxy-3-methylazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172571962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).