N-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide

C21H24N8O3S — CID 59244894

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

N-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide (PubChem CID 59244894) has the molecular formula C21H24N8O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide
• PubChem CID: 59244894
• Molecular Formula: C21H24N8O3S
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.17
• IUPAC Name: N-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cccc(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)c1
• InChI: InChI=1S/C21H24N8O3S/c1-33(30,31)27-15-3-2-4-16(11-15)29-6-5-17-18(14-12-23-20(22)24-13-14)25-21(26-19(17)29)28-7-9-32-10-8-28/h2-4,11-13,27H,5-10H2,1H3,(H2,22,23,24)
• InChIKey: IPHCOEYIYNDICU-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 139.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide (CID 59244894) is N-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)c1.

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

The InChIKey is IPHCOEYIYNDICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O3S/c1-33(30,31)27-15-3-2-4-16(11-15)29-6-5-17-18(14-12-23-20(22)24-13-14)25-21(26-19(17)29)28-7-9-32-10-8-28/h2-4,11-13,27H,5-10H2,1H3,(H2,22,23,24).

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

N-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide has a molecular weight of 468.54 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59244894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).