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

C25H24N8O3S — CID 166035475

IUPAC(1-acetylazetidin-3-yl)methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate
SMILESCC(=O)N1CC(COC(=O)c2cc(Nc3nccc(Nc4ccnc(-c5cccc(C)n5)n4)n3)cs2)C1
InChIInChI=1S/C25H24N8O3S/c1-15-4-3-5-19(28-15)23-26-8-6-21(31-23)30-22-7-9-27-25(32-22)29-18-10-20(37-14-18)24(35)36-13-17-11-33(12-17)16(2)34/h3-10,14,17H,11-13H2,1-2H3,(H2,26,27,29,30,31,32)
InChIKeyQXFSAILSNPKDBA-UHFFFAOYSA-N
MW516.59 g/mol
LogP3.82
Rot. Bonds8

About (1-acetylazetidin-3-yl)methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate

(1-acetylazetidin-3-yl)methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate (PubChem CID 166035475) has the molecular formula C25H24N8O3S and a molecular weight of 516.59 g/mol. Its IUPAC name is (1-acetylazetidin-3-yl)methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Name(1-acetylazetidin-3-yl)methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate
PubChem CID166035475
Molecular FormulaC25H24N8O3S
Molecular Weight516.59 g/mol
Exact Mass516.17
IUPAC Name(1-acetylazetidin-3-yl)methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate
SMILESCC(=O)N1CC(COC(=O)c2cc(Nc3nccc(Nc4ccnc(-c5cccc(C)n5)n4)n3)cs2)C1
InChIInChI=1S/C25H24N8O3S/c1-15-4-3-5-19(28-15)23-26-8-6-21(31-23)30-22-7-9-27-25(32-22)29-18-10-20(37-14-18)24(35)36-13-17-11-33(12-17)16(2)34/h3-10,14,17H,11-13H2,1-2H3,(H2,26,27,29,30,31,32)
InChIKeyQXFSAILSNPKDBA-UHFFFAOYSA-N
XLogP3.82
TPSA135.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (1-acetylazetidin-3-yl)methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The IUPAC name of (1-acetylazetidin-3-yl)methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate (CID 166035475) is (1-acetylazetidin-3-yl)methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for (1-acetylazetidin-3-yl)methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for (1-acetylazetidin-3-yl)methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate is CC(=O)N1CC(COC(=O)c2cc(Nc3nccc(Nc4ccnc(-c5cccc(C)n5)n4)n3)cs2)C1.
What is the InChIKey of (1-acetylazetidin-3-yl)methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The InChIKey is QXFSAILSNPKDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O3S/c1-15-4-3-5-19(28-15)23-26-8-6-21(31-23)30-22-7-9-27-25(32-22)29-18-10-20(37-14-18)24(35)36-13-17-11-33(12-17)16(2)34/h3-10,14,17H,11-13H2,1-2H3,(H2,26,27,29,30,31,32).
What are the key properties of (1-acetylazetidin-3-yl)methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
(1-acetylazetidin-3-yl)methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate has a molecular weight of 516.59 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylazetidin-3-yl)methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 166035475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).