2-chloro-4-[4-(hydroxymethyl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile

C21H16ClN5O3S — CID 89398275

IUPAC2-chloro-4-[4-(hydroxymethyl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C#N)c3c(Nc4ccc(CO)cc4)nc(Cl)nc32)cc1
InChIInChI=1S/C21H16ClN5O3S/c1-13-2-8-17(9-3-13)31(29,30)27-11-15(10-23)18-19(25-21(22)26-20(18)27)24-16-6-4-14(12-28)5-7-16/h2-9,11,28H,12H2,1H3,(H,24,25,26)
InChIKeyGMSFWYDACSWRTM-UHFFFAOYSA-N
MW453.91 g/mol
LogP3.74
Rot. Bonds5

About 2-chloro-4-[4-(hydroxymethyl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-chloro-4-[4-(hydroxymethyl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 89398275) has the molecular formula C21H16ClN5O3S and a molecular weight of 453.91 g/mol. Its IUPAC name is 2-chloro-4-[4-(hydroxymethyl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-(hydroxymethyl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID89398275
Molecular FormulaC21H16ClN5O3S
Molecular Weight453.91 g/mol
Exact Mass453.07
IUPAC Name2-chloro-4-[4-(hydroxymethyl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C#N)c3c(Nc4ccc(CO)cc4)nc(Cl)nc32)cc1
InChIInChI=1S/C21H16ClN5O3S/c1-13-2-8-17(9-3-13)31(29,30)27-11-15(10-23)18-19(25-21(22)26-20(18)27)24-16-6-4-14(12-28)5-7-16/h2-9,11,28H,12H2,1H3,(H,24,25,26)
InChIKeyGMSFWYDACSWRTM-UHFFFAOYSA-N
XLogP3.74
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(hydroxymethyl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-chloro-4-[4-(hydroxymethyl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 89398275) is 2-chloro-4-[4-(hydroxymethyl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-chloro-4-[4-(hydroxymethyl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-chloro-4-[4-(hydroxymethyl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(C#N)c3c(Nc4ccc(CO)cc4)nc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-4-[4-(hydroxymethyl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is GMSFWYDACSWRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3S/c1-13-2-8-17(9-3-13)31(29,30)27-11-15(10-23)18-19(25-21(22)26-20(18)27)24-16-6-4-14(12-28)5-7-16/h2-9,11,28H,12H2,1H3,(H,24,25,26).
What are the key properties of 2-chloro-4-[4-(hydroxymethyl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-chloro-4-[4-(hydroxymethyl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 453.91 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(hydroxymethyl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 89398275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).