3-[[4-(2,6-dimethylphenyl)-6-[[6-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-3-propan-2-ylpiperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C40H49ClN6O5S — CID 169005849

IUPAC3-[[4-(2,6-dimethylphenyl)-6-[[6-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-3-propan-2-ylpiperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
SMILESCc1cccc(C)c1-c1cc(OCC2NC(c3cccc(N(C)C4CC5(CC5)C4)n3)CCC2C(C)C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
InChIInChI=1S/C40H48N6O5S.ClH/c1-24(2)30-15-16-32(31-13-8-14-35(42-31)46(5)28-21-40(22-28)17-18-40)41-34(30)23-51-36-20-33(37-25(3)9-6-10-26(37)4)43-39(44-36)45-52(49,50)29-12-7-11-27(19-29)38(47)48;/h6-14,19-20,24,28,30,32,34,41H,15-18,21-23H2,1-5H3,(H,47,48)(H,43,44,45);1H
InChIKeyTZELKWHWDSFBJL-UHFFFAOYSA-N
MW761.39 g/mol
LogP7.60
Rot. Bonds12

About 3-[[4-(2,6-dimethylphenyl)-6-[[6-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-3-propan-2-ylpiperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-(2,6-dimethylphenyl)-6-[[6-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-3-propan-2-ylpiperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 169005849) has the molecular formula C40H49ClN6O5S and a molecular weight of 761.39 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[[6-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-3-propan-2-ylpiperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[4-(2,6-dimethylphenyl)-6-[[6-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-3-propan-2-ylpiperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
PubChem CID169005849
Molecular FormulaC40H49ClN6O5S
Molecular Weight761.39 g/mol
Exact Mass760.32
IUPAC Name3-[[4-(2,6-dimethylphenyl)-6-[[6-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-3-propan-2-ylpiperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
SMILESCc1cccc(C)c1-c1cc(OCC2NC(c3cccc(N(C)C4CC5(CC5)C4)n3)CCC2C(C)C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
InChIInChI=1S/C40H48N6O5S.ClH/c1-24(2)30-15-16-32(31-13-8-14-35(42-31)46(5)28-21-40(22-28)17-18-40)41-34(30)23-51-36-20-33(37-25(3)9-6-10-26(37)4)43-39(44-36)45-52(49,50)29-12-7-11-27(19-29)38(47)48;/h6-14,19-20,24,28,30,32,34,41H,15-18,21-23H2,1-5H3,(H,47,48)(H,43,44,45);1H
InChIKeyTZELKWHWDSFBJL-UHFFFAOYSA-N
XLogP7.60
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.39
LogP ≤ 57.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[4-(2,6-dimethylphenyl)-6-[[6-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-3-propan-2-ylpiperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

3-[[4-(2,6-dimethylphenyl)-6-[[3-(2-methylpropyl)-6-(5-propan-2-yloxypyrimidin-2-yl)piperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169005891
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-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-[(4,4,5,6,6-pentadeuteriospiro[2.3]hexan-5-yl)amino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 155169743
3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093371
3-[[4-[(2R)-2-amino-3-cyclopropylpropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243722
3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169005915
3-[[4-[2-amino-3-[1-(trifluoromethyl)cyclopropyl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163245354
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-[(2R)-2-amino-3-ethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169233172
3-[[4-[(2R)-2-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244895
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-[(7-tert-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169005858

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[[6-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-3-propan-2-ylpiperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?
The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[[6-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-3-propan-2-ylpiperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 169005849) is 3-[[4-(2,6-dimethylphenyl)-6-[[6-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-3-propan-2-ylpiperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[[6-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-3-propan-2-ylpiperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[[6-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-3-propan-2-ylpiperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is Cc1cccc(C)c1-c1cc(OCC2NC(c3cccc(N(C)C4CC5(CC5)C4)n3)CCC2C(C)C)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl.
What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[[6-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-3-propan-2-ylpiperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?
The InChIKey is TZELKWHWDSFBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N6O5S.ClH/c1-24(2)30-15-16-32(31-13-8-14-35(42-31)46(5)28-21-40(22-28)17-18-40)41-34(30)23-51-36-20-33(37-25(3)9-6-10-26(37)4)43-39(44-36)45-52(49,50)29-12-7-11-27(19-29)38(47)48;/h6-14,19-20,24,28,30,32,34,41H,15-18,21-23H2,1-5H3,(H,47,48)(H,43,44,45);1H.
What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[[6-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-3-propan-2-ylpiperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?
3-[[4-(2,6-dimethylphenyl)-6-[[6-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-3-propan-2-ylpiperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 761.39 g/mol, XLogP of 7.60, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dimethylphenyl)-6-[[6-[6-[methyl(spiro[2.3]hexan-5-yl)amino]-2-pyridinyl]-3-propan-2-ylpiperidin-2-yl]methoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 169005849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).