5-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine

C24H24FN9O2S — CID 67331049

About 5-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine

5-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 67331049) has the molecular formula C24H24FN9O2S and a molecular weight of 521.58 g/mol. Its IUPAC name is 5-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 67331049
• Molecular Formula: C24H24FN9O2S
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.18
• IUPAC Name: 5-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: Cc1ccc(S(=O)(=O)n2c(C)c([C@H](C)c3ncc(F)cn3)c3c(Nc4cn(C)cn4)nc(N)nc32)cc1
• InChI: InChI=1S/C24H24FN9O2S/c1-13-5-7-17(8-6-13)37(35,36)34-15(3)19(14(2)21-27-9-16(25)10-28-21)20-22(31-24(26)32-23(20)34)30-18-11-33(4)12-29-18/h5-12,14H,1-4H3,(H3,26,30,31,32)/t14-/m0/s1
• InChIKey: DSYSUSFQDQAEGK-AWEZNQCLSA-N
• XLogP: 3.43
• TPSA: 146.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 5-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 67331049) is 5-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 5-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1ccc(S(=O)(=O)n2c(C)c([C@H](C)c3ncc(F)cn3)c3c(Nc4cn(C)cn4)nc(N)nc32)cc1.

What is the InChIKey of 5-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is DSYSUSFQDQAEGK-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H24FN9O2S/c1-13-5-7-17(8-6-13)37(35,36)34-15(3)19(14(2)21-27-9-16(25)10-28-21)20-22(31-24(26)32-23(20)34)30-18-11-33(4)12-29-18/h5-12,14H,1-4H3,(H3,26,30,31,32)/t14-/m0/s1.

What are the key properties of 5-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine?

5-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 521.58 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-methyl-4-N-(1-methylimidazol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 67331049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).