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

C23H21N9O2 — CID 166035554

IUPACazetidin-3-yl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-4-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4cc(C(=O)OC5CNC5)ccn4)n3)n2)n1
InChIInChI=1S/C23H21N9O2/c1-14-3-2-4-17(28-14)21-26-9-6-18(30-21)29-19-7-10-27-23(31-19)32-20-11-15(5-8-25-20)22(33)34-16-12-24-13-16/h2-11,16,24H,12-13H2,1H3,(H2,25,26,27,29,30,31,32)
InChIKeyVXMWPUUVAJXBNI-UHFFFAOYSA-N
MW455.48 g/mol
LogP2.65
Rot. Bonds7

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

azetidin-3-yl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-4-carboxylate (PubChem CID 166035554) has the molecular formula C23H21N9O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is azetidin-3-yl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-4-carboxylate.

Molecular Properties

Compound Nameazetidin-3-yl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-4-carboxylate
PubChem CID166035554
Molecular FormulaC23H21N9O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Nameazetidin-3-yl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-4-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4cc(C(=O)OC5CNC5)ccn4)n3)n2)n1
InChIInChI=1S/C23H21N9O2/c1-14-3-2-4-17(28-14)21-26-9-6-18(30-21)29-19-7-10-27-23(31-19)32-20-11-15(5-8-25-20)22(33)34-16-12-24-13-16/h2-11,16,24H,12-13H2,1H3,(H2,25,26,27,29,30,31,32)
InChIKeyVXMWPUUVAJXBNI-UHFFFAOYSA-N
XLogP2.65
TPSA139.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-4-carboxylate?
The IUPAC name of azetidin-3-yl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-4-carboxylate (CID 166035554) is azetidin-3-yl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-4-carboxylate.
What is the SMILES notation for azetidin-3-yl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-4-carboxylate?
The canonical SMILES for azetidin-3-yl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-4-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Nc4cc(C(=O)OC5CNC5)ccn4)n3)n2)n1.
What is the InChIKey of azetidin-3-yl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-4-carboxylate?
The InChIKey is VXMWPUUVAJXBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O2/c1-14-3-2-4-17(28-14)21-26-9-6-18(30-21)29-19-7-10-27-23(31-19)32-20-11-15(5-8-25-20)22(33)34-16-12-24-13-16/h2-11,16,24H,12-13H2,1H3,(H2,25,26,27,29,30,31,32).
What are the key properties of azetidin-3-yl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-4-carboxylate?
azetidin-3-yl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-4-carboxylate has a molecular weight of 455.48 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl 2-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 166035554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).