ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C17H18N4O4S — CID 71599682

IUPACethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3cccc(N(C)S(C)(=O)=O)c3)c12
InChIInChI=1S/C17H18N4O4S/c1-4-25-17(22)13-9-18-16-14(13)15(19-10-20-16)11-6-5-7-12(8-11)21(2)26(3,23)24/h5-10H,4H2,1-3H3,(H,18,19,20)
InChIKeyNPQQBIAKLQNSPU-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.20
Rot. Bonds5

About ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71599682) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71599682
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Nameethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3cccc(N(C)S(C)(=O)=O)c3)c12
InChIInChI=1S/C17H18N4O4S/c1-4-25-17(22)13-9-18-16-14(13)15(19-10-20-16)11-6-5-7-12(8-11)21(2)26(3,23)24/h5-10H,4H2,1-3H3,(H,18,19,20)
InChIKeyNPQQBIAKLQNSPU-UHFFFAOYSA-N
XLogP2.20
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599157
ethyl 4-[3-[(E)-5-(dimethylamino)-3-methyl-2-oxopent-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 157057977
ethyl 4-[3-(2-methylidenebutanoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599597
ethyl 4-[3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599414
2-ethyl-4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538160
ethyl 4-[3-(2-methoxybut-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123600937
ethyl 4-[3-[(2-methyl-3-phenylprop-2-enoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123572071
ethyl 4-[3-(3-pyridin-2-ylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 123687727
ethyl 4-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71598975
ethyl 4-[3-[2-(methanesulfinamidomethyl)prop-2-enoylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 134547771
ethyl 4-[3-[(E)-4-(3-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 149454313
ethyl 4-[3-[(Z)-4-(2-methoxyphenyl)-2-oxobut-3-enyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 148902932

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71599682) is ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(-c3cccc(N(C)S(C)(=O)=O)c3)c12.
What is the InChIKey of ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is NPQQBIAKLQNSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-4-25-17(22)13-9-18-16-14(13)15(19-10-20-16)11-6-5-7-12(8-11)21(2)26(3,23)24/h5-10H,4H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71599682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).