azetidin-3-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate

C22H20N8O2S — CID 166035657

IUPACazetidin-3-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4cc(C(=O)OC5CNC5)cs4)n3)n2)n1
InChIInChI=1S/C22H20N8O2S/c1-13-3-2-4-16(26-13)20-24-7-5-17(28-20)27-18-6-8-25-22(29-18)30-19-9-14(12-33-19)21(31)32-15-10-23-11-15/h2-9,12,15,23H,10-11H2,1H3,(H2,24,25,27,28,29,30)
InChIKeyDTHWGHDRJZPKIC-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.31
Rot. Bonds7

About azetidin-3-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate

azetidin-3-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate (PubChem CID 166035657) has the molecular formula C22H20N8O2S and a molecular weight of 460.52 g/mol. Its IUPAC name is azetidin-3-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameazetidin-3-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate
PubChem CID166035657
Molecular FormulaC22H20N8O2S
Molecular Weight460.52 g/mol
Exact Mass460.14
IUPAC Nameazetidin-3-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4cc(C(=O)OC5CNC5)cs4)n3)n2)n1
InChIInChI=1S/C22H20N8O2S/c1-13-3-2-4-16(26-13)20-24-7-5-17(28-20)27-18-6-8-25-22(29-18)30-19-9-14(12-33-19)21(31)32-15-10-23-11-15/h2-9,12,15,23H,10-11H2,1H3,(H2,24,25,27,28,29,30)
InChIKeyDTHWGHDRJZPKIC-UHFFFAOYSA-N
XLogP3.31
TPSA126.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate?
The IUPAC name of azetidin-3-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate (CID 166035657) is azetidin-3-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate.
What is the SMILES notation for azetidin-3-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate?
The canonical SMILES for azetidin-3-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Nc4cc(C(=O)OC5CNC5)cs4)n3)n2)n1.
What is the InChIKey of azetidin-3-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate?
The InChIKey is DTHWGHDRJZPKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O2S/c1-13-3-2-4-16(26-13)20-24-7-5-17(28-20)27-18-6-8-25-22(29-18)30-19-9-14(12-33-19)21(31)32-15-10-23-11-15/h2-9,12,15,23H,10-11H2,1H3,(H2,24,25,27,28,29,30).
What are the key properties of azetidin-3-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate?
azetidin-3-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate has a molecular weight of 460.52 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 166035657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).