1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-cyclobutyl-3-[(5-methylpyridine-3-carbonyl)amino]guanidine

C20H26ClN7O4S — CID 134535215

About 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-cyclobutyl-3-[(5-methylpyridine-3-carbonyl)amino]guanidine

1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-cyclobutyl-3-[(5-methylpyridine-3-carbonyl)amino]guanidine (PubChem CID 134535215) has the molecular formula C20H26ClN7O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-cyclobutyl-3-[(5-methylpyridine-3-carbonyl)amino]guanidine.

Molecular Properties

• Compound Name: 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-cyclobutyl-3-[(5-methylpyridine-3-carbonyl)amino]guanidine
• PubChem CID: 134535215
• Molecular Formula: C20H26ClN7O4S
• Molecular Weight: 495.99 g/mol
• Exact Mass: 495.15
• IUPAC Name: 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-cyclobutyl-3-[(5-methylpyridine-3-carbonyl)amino]guanidine
• SMILES: CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)N/C(=N/C1CCC1)NNC(=O)c1cncc(C)c1
• InChI: InChI=1S/C20H26ClN7O4S/c1-12-7-14(9-22-8-12)19(29)26-27-20(25-16-5-4-6-16)28-33(30,31)13(2)17(32-3)18-23-10-15(21)11-24-18/h7-11,13,16-17H,4-6H2,1-3H3,(H,26,29)(H2,25,27,28)/t13-,17-/m0/s1
• InChIKey: FWYMPGRLELNRBX-GUYCJALGSA-N
• XLogP: 1.67
• TPSA: 147.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.99
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-cyclobutyl-3-[(5-methylpyridine-3-carbonyl)amino]guanidine?

The IUPAC name of 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-cyclobutyl-3-[(5-methylpyridine-3-carbonyl)amino]guanidine (CID 134535215) is 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-cyclobutyl-3-[(5-methylpyridine-3-carbonyl)amino]guanidine.

What is the SMILES notation for 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-cyclobutyl-3-[(5-methylpyridine-3-carbonyl)amino]guanidine?

The canonical SMILES for 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-cyclobutyl-3-[(5-methylpyridine-3-carbonyl)amino]guanidine is CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)N/C(=N/C1CCC1)NNC(=O)c1cncc(C)c1.

What is the InChIKey of 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-cyclobutyl-3-[(5-methylpyridine-3-carbonyl)amino]guanidine?

The InChIKey is FWYMPGRLELNRBX-GUYCJALGSA-N. The full InChI is InChI=1S/C20H26ClN7O4S/c1-12-7-14(9-22-8-12)19(29)26-27-20(25-16-5-4-6-16)28-33(30,31)13(2)17(32-3)18-23-10-15(21)11-24-18/h7-11,13,16-17H,4-6H2,1-3H3,(H,26,29)(H2,25,27,28)/t13-,17-/m0/s1.

What are the key properties of 1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-cyclobutyl-3-[(5-methylpyridine-3-carbonyl)amino]guanidine?

1-[(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxypropan-2-yl]sulfonyl-2-cyclobutyl-3-[(5-methylpyridine-3-carbonyl)amino]guanidine has a molecular weight of 495.99 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-cyclobutyl-3-[(5-methylpyridine-3-carbonyl)amino]guanidine is sourced from PubChem (CID 134535215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).