ethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

C27H35N7O5S — CID 6918838

IUPACethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCNCC3)c3c(n2)N(Cc2cc(OC)c(OC)c(OC)c2)CC3)nc1C
InChIInChI=1S/C27H35N7O5S/c1-6-39-25(35)22-16(2)29-27(40-22)32-26-30-23(33-11-8-28-9-12-33)18-7-10-34(24(18)31-26)15-17-13-19(36-3)21(38-5)20(14-17)37-4/h13-14,28H,6-12,15H2,1-5H3,(H,29,30,31,32)
InChIKeyJJEXCEHCSSBKLS-UHFFFAOYSA-N
MW569.69 g/mol
LogP3.16
Rot. Bonds10

About ethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 6918838) has the molecular formula C27H35N7O5S and a molecular weight of 569.69 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID6918838
Molecular FormulaC27H35N7O5S
Molecular Weight569.69 g/mol
Exact Mass569.24
IUPAC Nameethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCNCC3)c3c(n2)N(Cc2cc(OC)c(OC)c(OC)c2)CC3)nc1C
InChIInChI=1S/C27H35N7O5S/c1-6-39-25(35)22-16(2)29-27(40-22)32-26-30-23(33-11-8-28-9-12-33)18-7-10-34(24(18)31-26)15-17-13-19(36-3)21(38-5)20(14-17)37-4/h13-14,28H,6-12,15H2,1-5H3,(H,29,30,31,32)
InChIKeyJJEXCEHCSSBKLS-UHFFFAOYSA-N
XLogP3.16
TPSA123.20 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze ethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 6918838) is ethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N3CCNCC3)c3c(n2)N(Cc2cc(OC)c(OC)c(OC)c2)CC3)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is JJEXCEHCSSBKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O5S/c1-6-39-25(35)22-16(2)29-27(40-22)32-26-30-23(33-11-8-28-9-12-33)18-7-10-34(24(18)31-26)15-17-13-19(36-3)21(38-5)20(14-17)37-4/h13-14,28H,6-12,15H2,1-5H3,(H,29,30,31,32).
What are the key properties of ethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 569.69 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[4-piperazin-1-yl-7-[(3,4,5-trimethoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6918838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).