3-[[4-[(2R)-4-cyclopropyl-2-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methylamino]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C38H48ClN7O5S — CID 169093332

IUPAC3-[[4-[(2R)-4-cyclopropyl-2-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methylamino]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
SMILESCc1cccc(C)c1-c1cc(OC[C@@H](CCC2CC2)NCc2ncc(N3CCC(C)(C)CC3)cn2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
InChIInChI=1S/C38H47N7O5S.ClH/c1-25-7-5-8-26(2)35(25)32-20-34(43-37(42-32)44-51(48,49)31-10-6-9-28(19-31)36(46)47)50-24-29(14-13-27-11-12-27)39-23-33-40-21-30(22-41-33)45-17-15-38(3,4)16-18-45;/h5-10,19-22,27,29,39H,11-18,23-24H2,1-4H3,(H,46,47)(H,42,43,44);1H/t29-;/m1./s1
InChIKeyUDQSZBKWIDHLIW-XXIQNXCHSA-N
MW750.37 g/mol
LogP6.83
Rot. Bonds15

About 3-[[4-[(2R)-4-cyclopropyl-2-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methylamino]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-[(2R)-4-cyclopropyl-2-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methylamino]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 169093332) has the molecular formula C38H48ClN7O5S and a molecular weight of 750.37 g/mol. Its IUPAC name is 3-[[4-[(2R)-4-cyclopropyl-2-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methylamino]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[4-[(2R)-4-cyclopropyl-2-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methylamino]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
PubChem CID169093332
Molecular FormulaC38H48ClN7O5S
Molecular Weight750.37 g/mol
Exact Mass749.31
IUPAC Name3-[[4-[(2R)-4-cyclopropyl-2-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methylamino]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
SMILESCc1cccc(C)c1-c1cc(OC[C@@H](CCC2CC2)NCc2ncc(N3CCC(C)(C)CC3)cn2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
InChIInChI=1S/C38H47N7O5S.ClH/c1-25-7-5-8-26(2)35(25)32-20-34(43-37(42-32)44-51(48,49)31-10-6-9-28(19-31)36(46)47)50-24-29(14-13-27-11-12-27)39-23-33-40-21-30(22-41-33)45-17-15-38(3,4)16-18-45;/h5-10,19-22,27,29,39H,11-18,23-24H2,1-4H3,(H,46,47)(H,42,43,44);1H/t29-;/m1./s1
InChIKeyUDQSZBKWIDHLIW-XXIQNXCHSA-N
XLogP6.83
TPSA159.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.37
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[[4-[(2R)-4-cyclopropyl-2-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methylamino]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244774
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244052
3-[[4-[(2R)-2-amino-3-cyclopropylpropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243722
3-[[4-[(2R)-2-[(5,5-dimethyloxan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093122
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(7-oxaspiro[3.5]nonan-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244041
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
3-[[4-[2-(2,2-dimethylpropyl)-6-methylphenyl]-6-[(2R)-2-[[5-(3,3-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]methylamino]-4,4-dimethylpentoxy]-5-methylpyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243398
3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093371
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-ethylpyrimidin-2-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093328
3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 176655760
3-[[4-(2,6-dimethylphenyl)-6-[4-(1-methylcyclobutyl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]butoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 170169120
3-[[4-(2,6-dimethylphenyl)-6-[5-fluoro-5-methyl-2-[[6-[(2R)-2-methylpiperidin-1-yl]pyrazin-2-yl]methylamino]hexoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093108

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2R)-4-cyclopropyl-2-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methylamino]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?
The IUPAC name of 3-[[4-[(2R)-4-cyclopropyl-2-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methylamino]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 169093332) is 3-[[4-[(2R)-4-cyclopropyl-2-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methylamino]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[4-[(2R)-4-cyclopropyl-2-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methylamino]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[4-[(2R)-4-cyclopropyl-2-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methylamino]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is Cc1cccc(C)c1-c1cc(OC[C@@H](CCC2CC2)NCc2ncc(N3CCC(C)(C)CC3)cn2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl.
What is the InChIKey of 3-[[4-[(2R)-4-cyclopropyl-2-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methylamino]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?
The InChIKey is UDQSZBKWIDHLIW-XXIQNXCHSA-N. The full InChI is InChI=1S/C38H47N7O5S.ClH/c1-25-7-5-8-26(2)35(25)32-20-34(43-37(42-32)44-51(48,49)31-10-6-9-28(19-31)36(46)47)50-24-29(14-13-27-11-12-27)39-23-33-40-21-30(22-41-33)45-17-15-38(3,4)16-18-45;/h5-10,19-22,27,29,39H,11-18,23-24H2,1-4H3,(H,46,47)(H,42,43,44);1H/t29-;/m1./s1.
What are the key properties of 3-[[4-[(2R)-4-cyclopropyl-2-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methylamino]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?
3-[[4-[(2R)-4-cyclopropyl-2-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methylamino]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 750.37 g/mol, XLogP of 6.83, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2R)-4-cyclopropyl-2-[[5-(4,4-dimethylpiperidin-1-yl)pyrimidin-2-yl]methylamino]butoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 169093332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).