N-[4-[(2R)-2-[[butyl-[(2S)-2,3-dihydroxypropyl]amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide

C33H47N5O6S — CID 170413734

IUPACN-[4-[(2R)-2-[[butyl-[(2S)-2,3-dihydroxypropyl]amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide
SMILESCCCCN(C[C@H](O)CO)N(C)[C@@H](COc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(C=O)c2)n1)CC(C)C
InChIInChI=1S/C33H47N5O6S/c1-7-8-15-38(19-28(41)21-40)37(6)27(16-23(2)3)22-44-31-18-30(32-24(4)11-9-12-25(32)5)34-33(35-31)36-45(42,43)29-14-10-13-26(17-29)20-39/h9-14,17-18,20,23,27-28,40-41H,7-8,15-16,19,21-22H2,1-6H3,(H,34,35,36)/t27-,28+/m1/s1
InChIKeyWKGCEYPNFAWTLK-IZLXSDGUSA-N
MW641.84 g/mol
LogP4.47
Rot. Bonds18

About N-[4-[(2R)-2-[[butyl-[(2S)-2,3-dihydroxypropyl]amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide

N-[4-[(2R)-2-[[butyl-[(2S)-2,3-dihydroxypropyl]amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide (PubChem CID 170413734) has the molecular formula C33H47N5O6S and a molecular weight of 641.84 g/mol. Its IUPAC name is N-[4-[(2R)-2-[[butyl-[(2S)-2,3-dihydroxypropyl]amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-[[butyl-[(2S)-2,3-dihydroxypropyl]amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide
PubChem CID170413734
Molecular FormulaC33H47N5O6S
Molecular Weight641.84 g/mol
Exact Mass641.32
IUPAC NameN-[4-[(2R)-2-[[butyl-[(2S)-2,3-dihydroxypropyl]amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide
SMILESCCCCN(C[C@H](O)CO)N(C)[C@@H](COc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(C=O)c2)n1)CC(C)C
InChIInChI=1S/C33H47N5O6S/c1-7-8-15-38(19-28(41)21-40)37(6)27(16-23(2)3)22-44-31-18-30(32-24(4)11-9-12-25(32)5)34-33(35-31)36-45(42,43)29-14-10-13-26(17-29)20-39/h9-14,17-18,20,23,27-28,40-41H,7-8,15-16,19,21-22H2,1-6H3,(H,34,35,36)/t27-,28+/m1/s1
InChIKeyWKGCEYPNFAWTLK-IZLXSDGUSA-N
XLogP4.47
TPSA145.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.84
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2R)-2-[[butyl(1-methoxypropan-2-yl)amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide
CID 170412962
N-[4-[[7-[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]-1-methyl-3-(2-methylpropyl)azepan-2-yl]methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide
CID 174171701
3-[[4-[(2R)-2-amino-3-ethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169233172
N-(3,3-dimethylbutyl)-2-[6-(2,6-dimethylphenyl)-2-[(3-formylphenyl)sulfonylamino]pyrimidin-4-yl]oxy-3-(methylamino)propanamide
CID 170414521
3-[[4-[(2R)-2-amino-4-fluoro-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244330
3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244685
tert-butyl N-[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamate;3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 167536366
N-[(2R)-1-[2-[(3-cyclopropyl-5-methylphenyl)sulfonylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-methylpentan-2-yl]formamide
CID 170409338
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-[(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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-[[butyl-[(2S)-2,3-dihydroxypropyl]amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide?
The IUPAC name of N-[4-[(2R)-2-[[butyl-[(2S)-2,3-dihydroxypropyl]amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide (CID 170413734) is N-[4-[(2R)-2-[[butyl-[(2S)-2,3-dihydroxypropyl]amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide.
What is the SMILES notation for N-[4-[(2R)-2-[[butyl-[(2S)-2,3-dihydroxypropyl]amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide?
The canonical SMILES for N-[4-[(2R)-2-[[butyl-[(2S)-2,3-dihydroxypropyl]amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide is CCCCN(C[C@H](O)CO)N(C)[C@@H](COc1cc(-c2c(C)cccc2C)nc(NS(=O)(=O)c2cccc(C=O)c2)n1)CC(C)C.
What is the InChIKey of N-[4-[(2R)-2-[[butyl-[(2S)-2,3-dihydroxypropyl]amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide?
The InChIKey is WKGCEYPNFAWTLK-IZLXSDGUSA-N. The full InChI is InChI=1S/C33H47N5O6S/c1-7-8-15-38(19-28(41)21-40)37(6)27(16-23(2)3)22-44-31-18-30(32-24(4)11-9-12-25(32)5)34-33(35-31)36-45(42,43)29-14-10-13-26(17-29)20-39/h9-14,17-18,20,23,27-28,40-41H,7-8,15-16,19,21-22H2,1-6H3,(H,34,35,36)/t27-,28+/m1/s1.
What are the key properties of N-[4-[(2R)-2-[[butyl-[(2S)-2,3-dihydroxypropyl]amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide?
N-[4-[(2R)-2-[[butyl-[(2S)-2,3-dihydroxypropyl]amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide has a molecular weight of 641.84 g/mol, XLogP of 4.47, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-[[butyl-[(2S)-2,3-dihydroxypropyl]amino]-methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-3-formylbenzenesulfonamide is sourced from PubChem (CID 170413734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).