ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate

C21H17ClN4O2 — CID 23282776

IUPACethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cc3c(Nc4cccc(Cl)c4)ncnc3[nH]2)c1
InChIInChI=1S/C21H17ClN4O2/c1-2-28-21(27)14-6-3-5-13(9-14)18-11-17-19(23-12-24-20(17)26-18)25-16-8-4-7-15(22)10-16/h3-12H,2H2,1H3,(H2,23,24,25,26)
InChIKeyLECHBUCPHKVJDO-UHFFFAOYSA-N
MW392.85 g/mol
LogP5.20
Rot. Bonds5

About ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate

ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate (PubChem CID 23282776) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
PubChem CID23282776
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Nameethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2cc3c(Nc4cccc(Cl)c4)ncnc3[nH]2)c1
InChIInChI=1S/C21H17ClN4O2/c1-2-28-21(27)14-6-3-5-13(9-14)18-11-17-19(23-12-24-20(17)26-18)25-16-8-4-7-15(22)10-16/h3-12H,2H2,1H3,(H2,23,24,25,26)
InChIKeyLECHBUCPHKVJDO-UHFFFAOYSA-N
XLogP5.20
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.85
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzoate
CID 23282758
ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430634
ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 69179720
1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
CID 54337489
N-(3-chlorophenyl)-6-[4-(ethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 23282737
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea
CID 54371230
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 3-[[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 19150572
ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19153439
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 23487418
ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate
CID 14500687

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
The IUPAC name of ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate (CID 23282776) is ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate.
What is the SMILES notation for ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
The canonical SMILES for ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate is CCOC(=O)c1cccc(-c2cc3c(Nc4cccc(Cl)c4)ncnc3[nH]2)c1.
What is the InChIKey of ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
The InChIKey is LECHBUCPHKVJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-2-28-21(27)14-6-3-5-13(9-14)18-11-17-19(23-12-24-20(17)26-18)25-16-8-4-7-15(22)10-16/h3-12H,2H2,1H3,(H2,23,24,25,26).
What are the key properties of ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate?
ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate has a molecular weight of 392.85 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate is sourced from PubChem (CID 23282776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).