ethyl 2-[[4-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C24H31N7O4S — CID 87088376

IUPACethyl 2-[[4-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3cc(OC)ccc3OC)cc(N3CCNCC3)n2)nc1C
InChIInChI=1S/C24H31N7O4S/c1-5-35-22(32)21-15(2)27-24(36-21)30-23-28-19(13-20(29-23)31-10-8-25-9-11-31)26-14-16-12-17(33-3)6-7-18(16)34-4/h6-7,12-13,25H,5,8-11,14H2,1-4H3,(H2,26,27,28,29,30)
InChIKeyCUHAMMOERVROIU-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.20
Rot. Bonds10

About ethyl 2-[[4-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87088376) has the molecular formula C24H31N7O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is ethyl 2-[[4-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID87088376
Molecular FormulaC24H31N7O4S
Molecular Weight513.62 g/mol
Exact Mass513.22
IUPAC Nameethyl 2-[[4-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(NCc3cc(OC)ccc3OC)cc(N3CCNCC3)n2)nc1C
InChIInChI=1S/C24H31N7O4S/c1-5-35-22(32)21-15(2)27-24(36-21)30-23-28-19(13-20(29-23)31-10-8-25-9-11-31)26-14-16-12-17(33-3)6-7-18(16)34-4/h6-7,12-13,25H,5,8-11,14H2,1-4H3,(H2,26,27,28,29,30)
InChIKeyCUHAMMOERVROIU-UHFFFAOYSA-N
XLogP3.20
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 87088376) is ethyl 2-[[4-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3cc(OC)ccc3OC)cc(N3CCNCC3)n2)nc1C.
What is the InChIKey of ethyl 2-[[4-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is CUHAMMOERVROIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O4S/c1-5-35-22(32)21-15(2)27-24(36-21)30-23-28-19(13-20(29-23)31-10-8-25-9-11-31)26-14-16-12-17(33-3)6-7-18(16)34-4/h6-7,12-13,25H,5,8-11,14H2,1-4H3,(H2,26,27,28,29,30).
What are the key properties of ethyl 2-[[4-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2,5-dimethoxyphenyl)methylamino]-6-piperazin-1-ylpyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87088376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).