4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C24H25N5O3S — CID 58275360

About 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 58275360) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
• PubChem CID: 58275360
• Molecular Formula: C24H25N5O3S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.17
• IUPAC Name: 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
• SMILES: C[C@@H](Nc1nc(OC2(C)CC2)c2nc(C#CC3CC3)ccc2n1)c1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C24H25N5O3S/c1-15(17-6-10-19(11-7-17)33(25,30)31)26-23-28-20-12-9-18(8-5-16-3-4-16)27-21(20)22(29-23)32-24(2)13-14-24/h6-7,9-12,15-16H,3-4,13-14H2,1-2H3,(H2,25,30,31)(H,26,28,29)/t15-/m1/s1
• InChIKey: AYWFWSHMUQIQBK-OAHLLOKOSA-N
• XLogP: 3.54
• TPSA: 120.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The IUPAC name of 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 58275360) is 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The canonical SMILES for 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is C[C@@H](Nc1nc(OC2(C)CC2)c2nc(C#CC3CC3)ccc2n1)c1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The InChIKey is AYWFWSHMUQIQBK-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-15(17-6-10-19(11-7-17)33(25,30)31)26-23-28-20-12-9-18(8-5-16-3-4-16)27-21(20)22(29-23)32-24(2)13-14-24/h6-7,9-12,15-16H,3-4,13-14H2,1-2H3,(H2,25,30,31)(H,26,28,29)/t15-/m1/s1.

What are the key properties of 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 463.56 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[[6-(2-cyclopropylethynyl)-4-(1-methylcyclopropyl)oxypyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 58275360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).