ethyl 4-methyl-2-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

C25H25N11O4S — CID 87353236

IUPACethyl 4-methyl-2-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCNC(=O)C3)c3c(n2)N(Cc2cccc(-c4nn[nH]n4)c2)C(=O)C3)nc1C
InChIInChI=1S/C25H25N11O4S/c1-3-40-23(39)19-13(2)27-25(41-19)30-24-28-21(35-8-7-26-17(37)12-35)16-10-18(38)36(22(16)29-24)11-14-5-4-6-15(9-14)20-31-33-34-32-20/h4-6,9H,3,7-8,10-12H2,1-2H3,(H,26,37)(H,27,28,29,30)(H,31,32,33,34)
InChIKeyXDGMYMORZYYUKX-UHFFFAOYSA-N
MW575.62 g/mol
LogP1.37
Rot. Bonds8

About ethyl 4-methyl-2-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 87353236) has the molecular formula C25H25N11O4S and a molecular weight of 575.62 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
PubChem CID87353236
Molecular FormulaC25H25N11O4S
Molecular Weight575.62 g/mol
Exact Mass575.18
IUPAC Nameethyl 4-methyl-2-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCNC(=O)C3)c3c(n2)N(Cc2cccc(-c4nn[nH]n4)c2)C(=O)C3)nc1C
InChIInChI=1S/C25H25N11O4S/c1-3-40-23(39)19-13(2)27-25(41-19)30-24-28-21(35-8-7-26-17(37)12-35)16-10-18(38)36(22(16)29-24)11-14-5-4-6-15(9-14)20-31-33-34-32-20/h4-6,9H,3,7-8,10-12H2,1-2H3,(H,26,37)(H,27,28,29,30)(H,31,32,33,34)
InChIKeyXDGMYMORZYYUKX-UHFFFAOYSA-N
XLogP1.37
TPSA184.11 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze ethyl 4-methyl-2-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[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-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 87353236) is ethyl 4-methyl-2-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N3CCNC(=O)C3)c3c(n2)N(Cc2cccc(-c4nn[nH]n4)c2)C(=O)C3)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is XDGMYMORZYYUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N11O4S/c1-3-40-23(39)19-13(2)27-25(41-19)30-24-28-21(35-8-7-26-17(37)12-35)16-10-18(38)36(22(16)29-24)11-14-5-4-6-15(9-14)20-31-33-34-32-20/h4-6,9H,3,7-8,10-12H2,1-2H3,(H,26,37)(H,27,28,29,30)(H,31,32,33,34).
What are the key properties of ethyl 4-methyl-2-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 575.62 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[6-oxo-4-(3-oxopiperazin-1-yl)-7-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87353236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).