4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid

C23H23N5O4S — CID 69161989

IUPAC4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC(C)C)nc(Nc4ccc(C(=O)O)cc4)nc32)cc1
InChIInChI=1S/C23H23N5O4S/c1-14(2)24-20-19-12-13-28(33(31,32)18-10-4-15(3)5-11-18)21(19)27-23(26-20)25-17-8-6-16(7-9-17)22(29)30/h4-14H,1-3H3,(H,29,30)(H2,24,25,26,27)
InChIKeyMFIUQAMIOFKJTC-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.24
Rot. Bonds7

About 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid

4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid (PubChem CID 69161989) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid
PubChem CID69161989
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(NC(C)C)nc(Nc4ccc(C(=O)O)cc4)nc32)cc1
InChIInChI=1S/C23H23N5O4S/c1-14(2)24-20-19-12-13-28(33(31,32)18-10-4-15(3)5-11-18)21(19)27-23(26-20)25-17-8-6-16(7-9-17)22(29)30/h4-14H,1-3H3,(H,29,30)(H2,24,25,26,27)
InChIKeyMFIUQAMIOFKJTC-UHFFFAOYSA-N
XLogP4.24
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid (CID 69161989) is 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid is Cc1ccc(S(=O)(=O)n2ccc3c(NC(C)C)nc(Nc4ccc(C(=O)O)cc4)nc32)cc1.
What is the InChIKey of 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is MFIUQAMIOFKJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-14(2)24-20-19-12-13-28(33(31,32)18-10-4-15(3)5-11-18)21(19)27-23(26-20)25-17-8-6-16(7-9-17)22(29)30/h4-14H,1-3H3,(H,29,30)(H2,24,25,26,27).
What are the key properties of 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid?
4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 465.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(4-methylphenyl)sulfonyl-4-(propan-2-ylamino)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 69161989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).