4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide

C27H35N9O4S — CID 59244309

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

4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide (PubChem CID 59244309) has the molecular formula C27H35N9O4S and a molecular weight of 581.70 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-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
• PubChem CID: 59244309
• Molecular Formula: C27H35N9O4S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.25
• IUPAC Name: 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
• SMILES: CN(CCN1CCOCC1)S(=O)(=O)c1ccc(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)cc1
• InChI: InChI=1S/C27H35N9O4S/c1-33(8-9-34-10-14-39-15-11-34)41(37,38)22-4-2-21(3-5-22)36-7-6-23-24(20-18-29-26(28)30-19-20)31-27(32-25(23)36)35-12-16-40-17-13-35/h2-5,18-19H,6-17H2,1H3,(H2,28,29,30)
• InChIKey: KXVFKTKGTQLSOP-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 143.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide?

The IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide (CID 59244309) is 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide.

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-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide?

The canonical SMILES for 4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide is CN(CCN1CCOCC1)S(=O)(=O)c1ccc(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)cc1.

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-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide?

The InChIKey is KXVFKTKGTQLSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O4S/c1-33(8-9-34-10-14-39-15-11-34)41(37,38)22-4-2-21(3-5-22)36-7-6-23-24(20-18-29-26(28)30-19-20)31-27(32-25(23)36)35-12-16-40-17-13-35/h2-5,18-19H,6-17H2,1H3,(H2,28,29,30).

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-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide?

4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide has a molecular weight of 581.70 g/mol, XLogP of 1.00, 8 rotatable bonds, 1 hydrogen bond donors, and 12 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-methyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide is sourced from PubChem (CID 59244309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).