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

C24H24N8O2S — CID 166035759

IUPAC2-(azetidin-3-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)OCCC5CNC5)c4)n3)n2)n1
InChIInChI=1S/C24H24N8O2S/c1-15-3-2-4-18(28-15)22-26-8-5-20(31-22)30-21-6-9-27-24(32-21)29-17-11-19(35-14-17)23(33)34-10-7-16-12-25-13-16/h2-6,8-9,11,14,16,25H,7,10,12-13H2,1H3,(H2,26,27,29,30,31,32)
InChIKeySECRPGCFZRYHOI-UHFFFAOYSA-N
MW488.58 g/mol
LogP3.95
Rot. Bonds9

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

2-(azetidin-3-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate (PubChem CID 166035759) has the molecular formula C24H24N8O2S and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-(azetidin-3-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-(azetidin-3-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate
PubChem CID166035759
Molecular FormulaC24H24N8O2S
Molecular Weight488.58 g/mol
Exact Mass488.17
IUPAC Name2-(azetidin-3-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)OCCC5CNC5)c4)n3)n2)n1
InChIInChI=1S/C24H24N8O2S/c1-15-3-2-4-18(28-15)22-26-8-5-20(31-22)30-21-6-9-27-24(32-21)29-17-11-19(35-14-17)23(33)34-10-7-16-12-25-13-16/h2-6,8-9,11,14,16,25H,7,10,12-13H2,1H3,(H2,26,27,29,30,31,32)
InChIKeySECRPGCFZRYHOI-UHFFFAOYSA-N
XLogP3.95
TPSA126.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

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CID 118611752
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CID 137525069

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The IUPAC name of 2-(azetidin-3-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate (CID 166035759) is 2-(azetidin-3-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for 2-(azetidin-3-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for 2-(azetidin-3-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)OCCC5CNC5)c4)n3)n2)n1.
What is the InChIKey of 2-(azetidin-3-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The InChIKey is SECRPGCFZRYHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O2S/c1-15-3-2-4-18(28-15)22-26-8-5-20(31-22)30-21-6-9-27-24(32-21)29-17-11-19(35-14-17)23(33)34-10-7-16-12-25-13-16/h2-6,8-9,11,14,16,25H,7,10,12-13H2,1H3,(H2,26,27,29,30,31,32).
What are the key properties of 2-(azetidin-3-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
2-(azetidin-3-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 166035759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).