[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate

C25H24N8O2 — CID 166035652

IUPAC[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(COC(=O)C5CNC5)cc4)n3)n2)n1
InChIInChI=1S/C25H24N8O2/c1-16-3-2-4-20(29-16)23-27-11-9-21(32-23)31-22-10-12-28-25(33-22)30-19-7-5-17(6-8-19)15-35-24(34)18-13-26-14-18/h2-12,18,26H,13-15H2,1H3,(H2,27,28,30,31,32,33)
InChIKeyKURUMTLCFMOMGO-UHFFFAOYSA-N
MW468.52 g/mol
LogP3.39
Rot. Bonds8

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

[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate (PubChem CID 166035652) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate.

Molecular Properties

Compound Name[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate
PubChem CID166035652
Molecular FormulaC25H24N8O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(COC(=O)C5CNC5)cc4)n3)n2)n1
InChIInChI=1S/C25H24N8O2/c1-16-3-2-4-20(29-16)23-27-11-9-21(32-23)31-22-10-12-28-25(33-22)30-19-7-5-17(6-8-19)15-35-24(34)18-13-26-14-18/h2-12,18,26H,13-15H2,1H3,(H2,27,28,30,31,32,33)
InChIKeyKURUMTLCFMOMGO-UHFFFAOYSA-N
XLogP3.39
TPSA126.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate?
The IUPAC name of [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate (CID 166035652) is [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate.
What is the SMILES notation for [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate?
The canonical SMILES for [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Nc4ccc(COC(=O)C5CNC5)cc4)n3)n2)n1.
What is the InChIKey of [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate?
The InChIKey is KURUMTLCFMOMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2/c1-16-3-2-4-20(29-16)23-27-11-9-21(32-23)31-22-10-12-28-25(33-22)30-19-7-5-17(6-8-19)15-35-24(34)18-13-26-14-18/h2-12,18,26H,13-15H2,1H3,(H2,27,28,30,31,32,33).
What are the key properties of [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate?
[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate has a molecular weight of 468.52 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl azetidine-3-carboxylate is sourced from PubChem (CID 166035652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).