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

C25H27N9O2S — CID 166035870

IUPAC2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)OCCN5CCNCC5)c4)n3)n2)n1
InChIInChI=1S/C25H27N9O2S/c1-17-3-2-4-19(29-17)23-27-7-5-21(32-23)31-22-6-8-28-25(33-22)30-18-15-20(37-16-18)24(35)36-14-13-34-11-9-26-10-12-34/h2-8,15-16,26H,9-14H2,1H3,(H2,27,28,30,31,32,33)
InChIKeyBCJPPQLWYLBGAZ-UHFFFAOYSA-N
MW517.62 g/mol
LogP3.25
Rot. Bonds9

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

2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate (PubChem CID 166035870) has the molecular formula C25H27N9O2S and a molecular weight of 517.62 g/mol. Its IUPAC name is 2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate
PubChem CID166035870
Molecular FormulaC25H27N9O2S
Molecular Weight517.62 g/mol
Exact Mass517.20
IUPAC Name2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate
SMILESCc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)OCCN5CCNCC5)c4)n3)n2)n1
InChIInChI=1S/C25H27N9O2S/c1-17-3-2-4-19(29-17)23-27-7-5-21(32-23)31-22-6-8-28-25(33-22)30-18-15-20(37-16-18)24(35)36-14-13-34-11-9-26-10-12-34/h2-8,15-16,26H,9-14H2,1H3,(H2,27,28,30,31,32,33)
InChIKeyBCJPPQLWYLBGAZ-UHFFFAOYSA-N
XLogP3.25
TPSA130.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The IUPAC name of 2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate (CID 166035870) is 2-piperazin-1-ylethyl 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-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for 2-piperazin-1-ylethyl 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)OCCN5CCNCC5)c4)n3)n2)n1.
What is the InChIKey of 2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
The InChIKey is BCJPPQLWYLBGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9O2S/c1-17-3-2-4-19(29-17)23-27-7-5-21(32-23)31-22-6-8-28-25(33-22)30-18-15-20(37-16-18)24(35)36-14-13-34-11-9-26-10-12-34/h2-8,15-16,26H,9-14H2,1H3,(H2,27,28,30,31,32,33).
What are the key properties of 2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?
2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate has a molecular weight of 517.62 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 166035870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).