5-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine

C24H22F2N8O2S — CID 67329936

About 5-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine

5-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 67329936) has the molecular formula C24H22F2N8O2S and a molecular weight of 524.56 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 67329936
• Molecular Formula: C24H22F2N8O2S
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.16
• IUPAC Name: 5-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: Cc1ccc(S(=O)(=O)n2cc([C@@H](C)c3ncc(F)cc3F)c3c(Nc4cn(C)cn4)nc(N)nc32)cc1
• InChI: InChI=1S/C24H22F2N8O2S/c1-13-4-6-16(7-5-13)37(35,36)34-10-17(14(2)21-18(26)8-15(25)9-28-21)20-22(31-24(27)32-23(20)34)30-19-11-33(3)12-29-19/h4-12,14H,1-3H3,(H3,27,30,31,32)/t14-/m1/s1
• InChIKey: LQOIMIXWTQHJQP-CQSZACIVSA-N
• XLogP: 3.86
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 5-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 67329936) is 5-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 5-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1ccc(S(=O)(=O)n2cc([C@@H](C)c3ncc(F)cc3F)c3c(Nc4cn(C)cn4)nc(N)nc32)cc1.

What is the InChIKey of 5-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is LQOIMIXWTQHJQP-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22F2N8O2S/c1-13-4-6-16(7-5-13)37(35,36)34-10-17(14(2)21-18(26)8-15(25)9-28-21)20-22(31-24(27)32-23(20)34)30-19-11-33(3)12-29-19/h4-12,14H,1-3H3,(H3,27,30,31,32)/t14-/m1/s1.

What are the key properties of 5-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine?

5-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 524.56 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 67329936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).