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

C23H22FN9O2S — CID 67331389

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

7-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 67331389) has the molecular formula C23H22FN9O2S and a molecular weight of 507.56 g/mol. Its IUPAC name is 7-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 7-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 67331389
• Molecular Formula: C23H22FN9O2S
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.16
• IUPAC Name: 7-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: Cc1ccc(S(=O)(=O)n2cc([C@H](C)c3ncc(F)cn3)c3nc(N)nc(Nc4cn(C)cn4)c32)cc1
• InChI: InChI=1S/C23H22FN9O2S/c1-13-4-6-16(7-5-13)36(34,35)33-10-17(14(2)21-26-8-15(24)9-27-21)19-20(33)22(31-23(25)30-19)29-18-11-32(3)12-28-18/h4-12,14H,1-3H3,(H3,25,29,30,31)/t14-/m0/s1
• InChIKey: DDCBYYFBCBCLDY-AWEZNQCLSA-N
• XLogP: 3.12
• TPSA: 146.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 7-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 67331389) is 7-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

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

The canonical SMILES for 7-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1ccc(S(=O)(=O)n2cc([C@H](C)c3ncc(F)cn3)c3nc(N)nc(Nc4cn(C)cn4)c32)cc1.

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

The InChIKey is DDCBYYFBCBCLDY-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22FN9O2S/c1-13-4-6-16(7-5-13)36(34,35)33-10-17(14(2)21-26-8-15(24)9-27-21)19-20(33)22(31-23(25)30-19)29-18-11-32(3)12-28-18/h4-12,14H,1-3H3,(H3,25,29,30,31)/t14-/m0/s1.

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

7-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 507.56 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 67331389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).