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

C27H35N7O4S — CID 53372721

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

N-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 53372721) has the molecular formula C27H35N7O4S and a molecular weight of 553.69 g/mol. Its IUPAC name is N-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 53372721
• Molecular Formula: C27H35N7O4S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.25
• IUPAC Name: N-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
• SMILES: COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3N(C)S(C)(=O)=O)n1)C(C)(C)CN2
• InChI: InChI=1S/C27H35N7O4S/c1-27(2)17-28-24-23(27)25(29-19-8-6-7-9-21(19)33(3)39(5,35)36)32-26(31-24)30-20-11-10-18(16-22(20)37-4)34-12-14-38-15-13-34/h6-11,16H,12-15,17H2,1-5H3,(H3,28,29,30,31,32)
• InChIKey: BFUUWNXGUUGRTC-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 53372721) is N-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.

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

The canonical SMILES for N-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is COc1cc(N2CCOCC2)ccc1Nc1nc2c(c(Nc3ccccc3N(C)S(C)(=O)=O)n1)C(C)(C)CN2.

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

The InChIKey is BFUUWNXGUUGRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O4S/c1-27(2)17-28-24-23(27)25(29-19-8-6-7-9-21(19)33(3)39(5,35)36)32-26(31-24)30-20-11-10-18(16-22(20)37-4)34-12-14-38-15-13-34/h6-11,16H,12-15,17H2,1-5H3,(H3,28,29,30,31,32).

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

N-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 553.69 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5,5-dimethyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 53372721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).