ethyl 5-bromo-4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

C20H23BrN4O3 — CID 123922969

IUPACethyl 5-bromo-4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1[nH]c2ncnc(Nc3cc(C)c(C)cc3OC(C)C)c2c1Br
InChIInChI=1S/C20H23BrN4O3/c1-6-27-20(26)17-16(21)15-18(22-9-23-19(15)25-17)24-13-7-11(4)12(5)8-14(13)28-10(2)3/h7-10H,6H2,1-5H3,(H2,22,23,24,25)
InChIKeyWCRFLGKZLLQALM-UHFFFAOYSA-N
MW447.33 g/mol
LogP5.04
Rot. Bonds6

About ethyl 5-bromo-4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

ethyl 5-bromo-4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 123922969) has the molecular formula C20H23BrN4O3 and a molecular weight of 447.33 g/mol. Its IUPAC name is ethyl 5-bromo-4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID123922969
Molecular FormulaC20H23BrN4O3
Molecular Weight447.33 g/mol
Exact Mass446.10
IUPAC Nameethyl 5-bromo-4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1[nH]c2ncnc(Nc3cc(C)c(C)cc3OC(C)C)c2c1Br
InChIInChI=1S/C20H23BrN4O3/c1-6-27-20(26)17-16(21)15-18(22-9-23-19(15)25-17)24-13-7-11(4)12(5)8-14(13)28-10(2)3/h7-10H,6H2,1-5H3,(H2,22,23,24,25)
InChIKeyWCRFLGKZLLQALM-UHFFFAOYSA-N
XLogP5.04
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.33
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-bromo-4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 123922969) is ethyl 5-bromo-4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1[nH]c2ncnc(Nc3cc(C)c(C)cc3OC(C)C)c2c1Br.
What is the InChIKey of ethyl 5-bromo-4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WCRFLGKZLLQALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O3/c1-6-27-20(26)17-16(21)15-18(22-9-23-19(15)25-17)24-13-7-11(4)12(5)8-14(13)28-10(2)3/h7-10H,6H2,1-5H3,(H2,22,23,24,25).
What are the key properties of ethyl 5-bromo-4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-bromo-4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 447.33 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-(4,5-dimethyl-2-propan-2-yloxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 123922969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).