1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-dispiro[2.0.24.13]heptan-7-yl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine

C23H28ClN7O5S — CID 139548469

About 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-dispiro[2.0.24.13]heptan-7-yl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine

1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-dispiro[2.0.24.13]heptan-7-yl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine (PubChem CID 139548469) has the molecular formula C23H28ClN7O5S and a molecular weight of 550.04 g/mol. Its IUPAC name is 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-dispiro[2.0.24.13]heptan-7-yl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine.

Molecular Properties

• Compound Name: 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-dispiro[2.0.24.13]heptan-7-yl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine
• PubChem CID: 139548469
• Molecular Formula: C23H28ClN7O5S
• Molecular Weight: 550.04 g/mol
• Exact Mass: 549.16
• IUPAC Name: 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-dispiro[2.0.24.13]heptan-7-yl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine
• SMILES: COc1cccc(C(=O)NN/C(=N\C2C3(CC3)C23CC3)NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)n1
• InChI: InChI=1S/C23H28ClN7O5S/c1-13(17(36-3)18-25-11-14(24)12-26-18)37(33,34)31-21(28-20-22(7-8-22)23(20)9-10-23)30-29-19(32)15-5-4-6-16(27-15)35-2/h4-6,11-13,17,20H,7-10H2,1-3H3,(H,29,32)(H2,28,30,31)/t13-,17-/m0/s1
• InChIKey: VNTAGBRGSIXTSA-GUYCJALGSA-N
• XLogP: 1.76
• TPSA: 156.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.04
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-dispiro[2.0.24.13]heptan-7-yl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine?

The IUPAC name of 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-dispiro[2.0.24.13]heptan-7-yl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine (CID 139548469) is 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-dispiro[2.0.24.13]heptan-7-yl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine.

What is the SMILES notation for 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-dispiro[2.0.24.13]heptan-7-yl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine?

The canonical SMILES for 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-dispiro[2.0.24.13]heptan-7-yl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine is COc1cccc(C(=O)NN/C(=N\C2C3(CC3)C23CC3)NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)n1.

What is the InChIKey of 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-dispiro[2.0.24.13]heptan-7-yl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine?

The InChIKey is VNTAGBRGSIXTSA-GUYCJALGSA-N. The full InChI is InChI=1S/C23H28ClN7O5S/c1-13(17(36-3)18-25-11-14(24)12-26-18)37(33,34)31-21(28-20-22(7-8-22)23(20)9-10-23)30-29-19(32)15-5-4-6-16(27-15)35-2/h4-6,11-13,17,20H,7-10H2,1-3H3,(H,29,32)(H2,28,30,31)/t13-,17-/m0/s1.

What are the key properties of 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-dispiro[2.0.24.13]heptan-7-yl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine?

1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-dispiro[2.0.24.13]heptan-7-yl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine has a molecular weight of 550.04 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-dispiro[2.0.24.13]heptan-7-yl-3-[(6-methoxypyridine-2-carbonyl)amino]guanidine is sourced from PubChem (CID 139548469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).