4-[(2R)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propoxy]-6-(2,6-dimethylphenyl)-2-(sulfinatoamino)pyrimidine

C27H38N5O4S- — CID 170409498

IUPAC4-[(2R)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propoxy]-6-(2,6-dimethylphenyl)-2-(sulfinatoamino)pyrimidine
SMILESCc1cccc(C)c1-c1cc(OC[C@@H](CC2CCCCC2)NC(=O)N2CCCCC2)nc(NS(=O)[O-])n1
InChIInChI=1S/C27H39N5O4S/c1-19-10-9-11-20(2)25(19)23-17-24(30-26(29-23)31-37(34)35)36-18-22(16-21-12-5-3-6-13-21)28-27(33)32-14-7-4-8-15-32/h9-11,17,21-22H,3-8,12-16,18H2,1-2H3,(H,28,33)(H,34,35)(H,29,30,31)/p-1/t22-/m1/s1
InChIKeyOQALTLVOMMPPQN-JOCHJYFZSA-M
MW528.70 g/mol
LogP4.88
Rot. Bonds9

About 4-[(2R)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propoxy]-6-(2,6-dimethylphenyl)-2-(sulfinatoamino)pyrimidine

4-[(2R)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propoxy]-6-(2,6-dimethylphenyl)-2-(sulfinatoamino)pyrimidine (PubChem CID 170409498) has the molecular formula C27H38N5O4S- and a molecular weight of 528.70 g/mol. Its IUPAC name is 4-[(2R)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propoxy]-6-(2,6-dimethylphenyl)-2-(sulfinatoamino)pyrimidine.

Molecular Properties

Compound Name4-[(2R)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propoxy]-6-(2,6-dimethylphenyl)-2-(sulfinatoamino)pyrimidine
PubChem CID170409498
Molecular FormulaC27H38N5O4S-
Molecular Weight528.70 g/mol
Exact Mass528.26
IUPAC Name4-[(2R)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propoxy]-6-(2,6-dimethylphenyl)-2-(sulfinatoamino)pyrimidine
SMILESCc1cccc(C)c1-c1cc(OC[C@@H](CC2CCCCC2)NC(=O)N2CCCCC2)nc(NS(=O)[O-])n1
InChIInChI=1S/C27H39N5O4S/c1-19-10-9-11-20(2)25(19)23-17-24(30-26(29-23)31-37(34)35)36-18-22(16-21-12-5-3-6-13-21)28-27(33)32-14-7-4-8-15-32/h9-11,17,21-22H,3-8,12-16,18H2,1-2H3,(H,28,33)(H,34,35)(H,29,30,31)/p-1/t22-/m1/s1
InChIKeyOQALTLVOMMPPQN-JOCHJYFZSA-M
XLogP4.88
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-[(2R)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propoxy]-6-(2,6-dimethylphenyl)-2-(sulfinatoamino)pyrimidine with MolForge

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Related Compounds

3-[[4-[3-cyclopentyl-2-[(5-methyl-6-propan-2-yl-3,4-dihydropyrrolo[2,3-b]pyrazin-3-yl)methylamino]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde
CID 167012684
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-3-(oxan-3-yl)-2-[(6-propan-2-ylfuro[2,3-b]pyrazin-2-yl)methylamino]propoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 176655718
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
2-[(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
CID 68710025
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
3-[[4-[(2R)-2-[(3,3-dimethyloxolan-2-yl)methylamino]-4,4-dimethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244381
3-[[4-[4,4-dimethyl-2-[[3-methyl-3-(trifluoromethoxy)cyclobutyl]amino]pentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
CID 163245698
3-[[4-[(2R)-2-amino-3-ethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169233172
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-[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
4-(cyclobutanecarbonyl)-N-[1-(2,6-dimethylphenoxy)propan-2-yl]piperazine-1-carboxamide
CID 119071313
N-[4-cyclohexyloxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170392599

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propoxy]-6-(2,6-dimethylphenyl)-2-(sulfinatoamino)pyrimidine?
The IUPAC name of 4-[(2R)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propoxy]-6-(2,6-dimethylphenyl)-2-(sulfinatoamino)pyrimidine (CID 170409498) is 4-[(2R)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propoxy]-6-(2,6-dimethylphenyl)-2-(sulfinatoamino)pyrimidine.
What is the SMILES notation for 4-[(2R)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propoxy]-6-(2,6-dimethylphenyl)-2-(sulfinatoamino)pyrimidine?
The canonical SMILES for 4-[(2R)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propoxy]-6-(2,6-dimethylphenyl)-2-(sulfinatoamino)pyrimidine is Cc1cccc(C)c1-c1cc(OC[C@@H](CC2CCCCC2)NC(=O)N2CCCCC2)nc(NS(=O)[O-])n1.
What is the InChIKey of 4-[(2R)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propoxy]-6-(2,6-dimethylphenyl)-2-(sulfinatoamino)pyrimidine?
The InChIKey is OQALTLVOMMPPQN-JOCHJYFZSA-M. The full InChI is InChI=1S/C27H39N5O4S/c1-19-10-9-11-20(2)25(19)23-17-24(30-26(29-23)31-37(34)35)36-18-22(16-21-12-5-3-6-13-21)28-27(33)32-14-7-4-8-15-32/h9-11,17,21-22H,3-8,12-16,18H2,1-2H3,(H,28,33)(H,34,35)(H,29,30,31)/p-1/t22-/m1/s1.
What are the key properties of 4-[(2R)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propoxy]-6-(2,6-dimethylphenyl)-2-(sulfinatoamino)pyrimidine?
4-[(2R)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propoxy]-6-(2,6-dimethylphenyl)-2-(sulfinatoamino)pyrimidine has a molecular weight of 528.70 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-cyclohexyl-2-(piperidine-1-carbonylamino)propoxy]-6-(2,6-dimethylphenyl)-2-(sulfinatoamino)pyrimidine is sourced from PubChem (CID 170409498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).