1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azetidin-1-yl]ethanone

C21H19N7O2S — CID 130318551

IUPAC1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(Nc2nccc(Nc3nc4ccc(Oc5ccccc5)nc4s3)n2)C1
InChIInChI=1S/C21H19N7O2S/c1-13(29)28-11-14(12-28)23-20-22-10-9-17(25-20)26-21-24-16-7-8-18(27-19(16)31-21)30-15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H2,22,23,24,25,26)
InChIKeyLZWCQAXLDLLXPT-UHFFFAOYSA-N
MW433.50 g/mol
LogP3.66
Rot. Bonds6

About 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azetidin-1-yl]ethanone

1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azetidin-1-yl]ethanone (PubChem CID 130318551) has the molecular formula C21H19N7O2S and a molecular weight of 433.50 g/mol. Its IUPAC name is 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azetidin-1-yl]ethanone
PubChem CID130318551
Molecular FormulaC21H19N7O2S
Molecular Weight433.50 g/mol
Exact Mass433.13
IUPAC Name1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(Nc2nccc(Nc3nc4ccc(Oc5ccccc5)nc4s3)n2)C1
InChIInChI=1S/C21H19N7O2S/c1-13(29)28-11-14(12-28)23-20-22-10-9-17(25-20)26-21-24-16-7-8-18(27-19(16)31-21)30-15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H2,22,23,24,25,26)
InChIKeyLZWCQAXLDLLXPT-UHFFFAOYSA-N
XLogP3.66
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azetidin-1-yl]ethanone (CID 130318551) is 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azetidin-1-yl]ethanone is CC(=O)N1CC(Nc2nccc(Nc3nc4ccc(Oc5ccccc5)nc4s3)n2)C1.
What is the InChIKey of 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azetidin-1-yl]ethanone?
The InChIKey is LZWCQAXLDLLXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2S/c1-13(29)28-11-14(12-28)23-20-22-10-9-17(25-20)26-21-24-16-7-8-18(27-19(16)31-21)30-15-5-3-2-4-6-15/h2-10,14H,11-12H2,1H3,(H2,22,23,24,25,26).
What are the key properties of 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azetidin-1-yl]ethanone?
1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azetidin-1-yl]ethanone has a molecular weight of 433.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[(5-phenoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]azetidin-1-yl]ethanone is sourced from PubChem (CID 130318551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).