4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(ethylamino)ethyl]-N,3-dimethylbenzenesulfonamide

C26H35N9O3S — CID 71017237

About 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(ethylamino)ethyl]-N,3-dimethylbenzenesulfonamide

4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(ethylamino)ethyl]-N,3-dimethylbenzenesulfonamide (PubChem CID 71017237) has the molecular formula C26H35N9O3S and a molecular weight of 553.69 g/mol. Its IUPAC name is 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(ethylamino)ethyl]-N,3-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(ethylamino)ethyl]-N,3-dimethylbenzenesulfonamide
• PubChem CID: 71017237
• Molecular Formula: C26H35N9O3S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.26
• IUPAC Name: 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(ethylamino)ethyl]-N,3-dimethylbenzenesulfonamide
• SMILES: CCNCCN(C)S(=O)(=O)c1ccc(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)c(C)c1
• InChI: InChI=1S/C26H35N9O3S/c1-4-28-8-10-33(3)39(36,37)20-5-6-22(18(2)15-20)35-9-7-21-23(19-16-29-25(27)30-17-19)31-26(32-24(21)35)34-11-13-38-14-12-34/h5-6,15-17,28H,4,7-14H2,1-3H3,(H2,27,29,30)
• InChIKey: DJCXRPWRWPKMLL-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 142.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(ethylamino)ethyl]-N,3-dimethylbenzenesulfonamide?

The IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(ethylamino)ethyl]-N,3-dimethylbenzenesulfonamide (CID 71017237) is 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(ethylamino)ethyl]-N,3-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(ethylamino)ethyl]-N,3-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(ethylamino)ethyl]-N,3-dimethylbenzenesulfonamide is CCNCCN(C)S(=O)(=O)c1ccc(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)c(C)c1.

What is the InChIKey of 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(ethylamino)ethyl]-N,3-dimethylbenzenesulfonamide?

The InChIKey is DJCXRPWRWPKMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O3S/c1-4-28-8-10-33(3)39(36,37)20-5-6-22(18(2)15-20)35-9-7-21-23(19-16-29-25(27)30-17-19)31-26(32-24(21)35)34-11-13-38-14-12-34/h5-6,15-17,28H,4,7-14H2,1-3H3,(H2,27,29,30).

What are the key properties of 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(ethylamino)ethyl]-N,3-dimethylbenzenesulfonamide?

4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(ethylamino)ethyl]-N,3-dimethylbenzenesulfonamide has a molecular weight of 553.69 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(ethylamino)ethyl]-N,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 71017237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).