N-cyclobutyl-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide

C29H37N7O4S — CID 53372722

About N-cyclobutyl-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide

N-cyclobutyl-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 53372722) has the molecular formula C29H37N7O4S and a molecular weight of 579.73 g/mol. Its IUPAC name is N-cyclobutyl-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-cyclobutyl-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 53372722
• Molecular Formula: C29H37N7O4S
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.26
• IUPAC Name: N-cyclobutyl-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC3CCC3)n1)C(C)(C)CN2
• InChI: InChI=1S/C29H37N7O4S/c1-29(2)18-30-26-25(29)27(31-22-9-4-5-10-24(22)41(37,38)35-19-7-6-8-19)34-28(33-26)32-21-12-11-20(17-23(21)39-3)36-13-15-40-16-14-36/h4-5,9-12,17,19,35H,6-8,13-16,18H2,1-3H3,(H3,30,31,32,33,34)
• InChIKey: YSQPDOOBLLRDTO-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 129.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?

The IUPAC name of N-cyclobutyl-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (CID 53372722) is N-cyclobutyl-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-cyclobutyl-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?

The canonical SMILES for N-cyclobutyl-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC3CCC3)n1)C(C)(C)CN2.

What is the InChIKey of N-cyclobutyl-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?

The InChIKey is YSQPDOOBLLRDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O4S/c1-29(2)18-30-26-25(29)27(31-22-9-4-5-10-24(22)41(37,38)35-19-7-6-8-19)34-28(33-26)32-21-12-11-20(17-23(21)39-3)36-13-15-40-16-14-36/h4-5,9-12,17,19,35H,6-8,13-16,18H2,1-3H3,(H3,30,31,32,33,34).

What are the key properties of N-cyclobutyl-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?

N-cyclobutyl-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 579.73 g/mol, XLogP of 4.34, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 53372722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).