3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C31H39ClN4O5S — CID 162532607

About 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 162532607) has the molecular formula C31H39ClN4O5S and a molecular weight of 615.20 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• PubChem CID: 162532607
• Molecular Formula: C31H39ClN4O5S
• Molecular Weight: 615.20 g/mol
• Exact Mass: 614.23
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)C)NC2CC3(CC3)C2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
• InChI: InChI=1S/C31H38N4O5S.ClH/c1-19(2)13-23(32-24-16-31(17-24)11-12-31)18-40-27-15-26(28-20(3)7-5-8-21(28)4)33-30(34-27)35-41(38,39)25-10-6-9-22(14-25)29(36)37;/h5-10,14-15,19,23-24,32H,11-13,16-18H2,1-4H3,(H,36,37)(H,33,34,35);1H/t23-;/m1./s1
• InChIKey: KHHPFAFYCDKLOM-GNAFDRTKSA-N
• XLogP: 6.01
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.20
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 162532607) is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)C)NC2CC3(CC3)C2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

The InChIKey is KHHPFAFYCDKLOM-GNAFDRTKSA-N. The full InChI is InChI=1S/C31H38N4O5S.ClH/c1-19(2)13-23(32-24-16-31(17-24)11-12-31)18-40-27-15-26(28-20(3)7-5-8-21(28)4)33-30(34-27)35-41(38,39)25-10-6-9-22(14-25)29(36)37;/h5-10,14-15,19,23-24,32H,11-13,16-18H2,1-4H3,(H,36,37)(H,33,34,35);1H/t23-;/m1./s1.

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 615.20 g/mol, XLogP of 6.01, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 162532607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).