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

C28H31N7O5S — CID 58440420

IUPACethyl 2-[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-oxo-4-(3-oxopiperidin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCCC(=O)C3)c3c(n2)N(Cc2ccc(C(=O)N(C)C)cc2)C(=O)C3)nc1C
InChIInChI=1S/C28H31N7O5S/c1-5-40-26(39)22-16(2)29-28(41-22)32-27-30-23(34-12-6-7-19(36)15-34)20-13-21(37)35(24(20)31-27)14-17-8-10-18(11-9-17)25(38)33(3)4/h8-11H,5-7,12-15H2,1-4H3,(H,29,30,31,32)
InChIKeyKPPPSAAXXFFCCU-UHFFFAOYSA-N
MW577.67 g/mol
LogP3.12
Rot. Bonds8

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

ethyl 2-[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-oxo-4-(3-oxopiperidin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 58440420) has the molecular formula C28H31N7O5S and a molecular weight of 577.67 g/mol. Its IUPAC name is ethyl 2-[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-oxo-4-(3-oxopiperidin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-oxo-4-(3-oxopiperidin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID58440420
Molecular FormulaC28H31N7O5S
Molecular Weight577.67 g/mol
Exact Mass577.21
IUPAC Nameethyl 2-[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-oxo-4-(3-oxopiperidin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc(N3CCCC(=O)C3)c3c(n2)N(Cc2ccc(C(=O)N(C)C)cc2)C(=O)C3)nc1C
InChIInChI=1S/C28H31N7O5S/c1-5-40-26(39)22-16(2)29-28(41-22)32-27-30-23(34-12-6-7-19(36)15-34)20-13-21(37)35(24(20)31-27)14-17-8-10-18(11-9-17)25(38)33(3)4/h8-11H,5-7,12-15H2,1-4H3,(H,29,30,31,32)
InChIKeyKPPPSAAXXFFCCU-UHFFFAOYSA-N
XLogP3.12
TPSA137.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-oxo-4-(3-oxopiperidin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-oxo-4-(3-oxopiperidin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-oxo-4-(3-oxopiperidin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 58440420) is ethyl 2-[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-oxo-4-(3-oxopiperidin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-oxo-4-(3-oxopiperidin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-oxo-4-(3-oxopiperidin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N3CCCC(=O)C3)c3c(n2)N(Cc2ccc(C(=O)N(C)C)cc2)C(=O)C3)nc1C.
What is the InChIKey of ethyl 2-[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-oxo-4-(3-oxopiperidin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is KPPPSAAXXFFCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O5S/c1-5-40-26(39)22-16(2)29-28(41-22)32-27-30-23(34-12-6-7-19(36)15-34)20-13-21(37)35(24(20)31-27)14-17-8-10-18(11-9-17)25(38)33(3)4/h8-11H,5-7,12-15H2,1-4H3,(H,29,30,31,32).
What are the key properties of ethyl 2-[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-oxo-4-(3-oxopiperidin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-oxo-4-(3-oxopiperidin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 577.67 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-6-oxo-4-(3-oxopiperidin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 58440420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).