4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone

C130H165N27O16S3 — CID 159682079

IUPAC4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone
SMILESCCCN(CCC)c1cc(C(=O)Cc2ccc3[nH]ncc3c2)ncn1.CCCN(c1cc(C(=O)Cc2ccc3[nH]ncc3c2)ncn1)C(C)C.COCCN(c1cc(C(=O)Cc2ccc3[nH]ncc3c2)ncn1)C1CCCCC1.Cc1cc(S(=O)(=O)N(C)C)ccc1CC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1.Cc1cc(S(=O)(=O)NCCCC(=O)O)ccc1CC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1.Cc1cc(S(N)(=O)=O)ccc1NC(=O)c1cc(OC2CCCCC2)ncn1
InChIInChI=1S/C27H36N4O5S.C25H34N4O3S.C22H27N5O2.2C19H23N5O.C18H22N4O4S/c1-19-14-23(37(35,36)30-13-5-8-27(33)34)12-11-21(19)15-25(32)24-16-26(29-18-28-24)31(17-20-9-10-20)22-6-3-2-4-7-22;1-18-13-22(33(31,32)28(2)3)12-11-20(18)14-24(30)23-15-25(27-17-26-23)29(16-19-9-10-19)21-7-5-4-6-8-21;1-29-10-9-27(18-5-3-2-4-6-18)22-13-20(23-15-24-22)21(28)12-16-7-8-19-17(11-16)14-25-26-19;1-4-7-24(13(2)3)19-10-17(20-12-21-19)18(25)9-14-5-6-16-15(8-14)11-22-23-16;1-3-7-24(8-4-2)19-11-17(20-13-21-19)18(25)10-14-5-6-16-15(9-14)12-22-23-16;1-12-9-14(27(19,24)25)7-8-15(12)22-18(23)16-10-17(21-11-20-16)26-13-5-3-2-4-6-13/h11-12,14,16,18,20,22,30H,2-10,13,15,17H2,1H3,(H,33,34);11-13,15,17,19,21H,4-10,14,16H2,1-3H3;7-8,11,13-15,18H,2-6,9-10,12H2,1H3,(H,25,26);5-6,8,10-13H,4,7,9H2,1-3H3,(H,22,23);5-6,9,11-13H,3-4,7-8,10H2,1-2H3,(H,22,23);7-11,13H,2-6H2,1H3,(H,22,23)(H2,19,24,25)
InChIKeyMVIFFKJYPPZUHS-UHFFFAOYSA-N
MW2458.12 g/mol
LogP20.68
Rot. Bonds50

About 4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone

4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone (PubChem CID 159682079) has the molecular formula C130H165N27O16S3 and a molecular weight of 2458.12 g/mol. Its IUPAC name is 4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone
PubChem CID159682079
Molecular FormulaC130H165N27O16S3
Molecular Weight2458.12 g/mol
Exact Mass2456.21
IUPAC Name4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone
SMILESCCCN(CCC)c1cc(C(=O)Cc2ccc3[nH]ncc3c2)ncn1.CCCN(c1cc(C(=O)Cc2ccc3[nH]ncc3c2)ncn1)C(C)C.COCCN(c1cc(C(=O)Cc2ccc3[nH]ncc3c2)ncn1)C1CCCCC1.Cc1cc(S(=O)(=O)N(C)C)ccc1CC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1.Cc1cc(S(=O)(=O)NCCCC(=O)O)ccc1CC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1.Cc1cc(S(N)(=O)=O)ccc1NC(=O)c1cc(OC2CCCCC2)ncn1
InChIInChI=1S/C27H36N4O5S.C25H34N4O3S.C22H27N5O2.2C19H23N5O.C18H22N4O4S/c1-19-14-23(37(35,36)30-13-5-8-27(33)34)12-11-21(19)15-25(32)24-16-26(29-18-28-24)31(17-20-9-10-20)22-6-3-2-4-7-22;1-18-13-22(33(31,32)28(2)3)12-11-20(18)14-24(30)23-15-25(27-17-26-23)29(16-19-9-10-19)21-7-5-4-6-8-21;1-29-10-9-27(18-5-3-2-4-6-18)22-13-20(23-15-24-22)21(28)12-16-7-8-19-17(11-16)14-25-26-19;1-4-7-24(13(2)3)19-10-17(20-12-21-19)18(25)9-14-5-6-16-15(8-14)11-22-23-16;1-3-7-24(8-4-2)19-11-17(20-13-21-19)18(25)10-14-5-6-16-15(9-14)12-22-23-16;1-12-9-14(27(19,24)25)7-8-15(12)22-18(23)16-10-17(21-11-20-16)26-13-5-3-2-4-6-13/h11-12,14,16,18,20,22,30H,2-10,13,15,17H2,1H3,(H,33,34);11-13,15,17,19,21H,4-10,14,16H2,1-3H3;7-8,11,13-15,18H,2-6,9-10,12H2,1H3,(H,25,26);5-6,8,10-13H,4,7,9H2,1-3H3,(H,22,23);5-6,9,11-13H,3-4,7-8,10H2,1-2H3,(H,22,23);7-11,13H,2-6H2,1H3,(H,22,23)(H2,19,24,25)
InChIKeyMVIFFKJYPPZUHS-UHFFFAOYSA-N
XLogP20.68
TPSA570.84 Ų
H-Bond Donors7
H-Bond Acceptors35
Rotatable Bonds50
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002458.12
LogP ≤ 520.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone?
The IUPAC name of 4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone (CID 159682079) is 4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone.
What is the SMILES notation for 4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone?
The canonical SMILES for 4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone is CCCN(CCC)c1cc(C(=O)Cc2ccc3[nH]ncc3c2)ncn1.CCCN(c1cc(C(=O)Cc2ccc3[nH]ncc3c2)ncn1)C(C)C.COCCN(c1cc(C(=O)Cc2ccc3[nH]ncc3c2)ncn1)C1CCCCC1.Cc1cc(S(=O)(=O)N(C)C)ccc1CC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1.Cc1cc(S(=O)(=O)NCCCC(=O)O)ccc1CC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1.Cc1cc(S(N)(=O)=O)ccc1NC(=O)c1cc(OC2CCCCC2)ncn1.
What is the InChIKey of 4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone?
The InChIKey is MVIFFKJYPPZUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5S.C25H34N4O3S.C22H27N5O2.2C19H23N5O.C18H22N4O4S/c1-19-14-23(37(35,36)30-13-5-8-27(33)34)12-11-21(19)15-25(32)24-16-26(29-18-28-24)31(17-20-9-10-20)22-6-3-2-4-7-22;1-18-13-22(33(31,32)28(2)3)12-11-20(18)14-24(30)23-15-25(27-17-26-23)29(16-19-9-10-19)21-7-5-4-6-8-21;1-29-10-9-27(18-5-3-2-4-6-18)22-13-20(23-15-24-22)21(28)12-16-7-8-19-17(11-16)14-25-26-19;1-4-7-24(13(2)3)19-10-17(20-12-21-19)18(25)9-14-5-6-16-15(8-14)11-22-23-16;1-3-7-24(8-4-2)19-11-17(20-13-21-19)18(25)10-14-5-6-16-15(9-14)12-22-23-16;1-12-9-14(27(19,24)25)7-8-15(12)22-18(23)16-10-17(21-11-20-16)26-13-5-3-2-4-6-13/h11-12,14,16,18,20,22,30H,2-10,13,15,17H2,1H3,(H,33,34);11-13,15,17,19,21H,4-10,14,16H2,1-3H3;7-8,11,13-15,18H,2-6,9-10,12H2,1H3,(H,25,26);5-6,8,10-13H,4,7,9H2,1-3H3,(H,22,23);5-6,9,11-13H,3-4,7-8,10H2,1-2H3,(H,22,23);7-11,13H,2-6H2,1H3,(H,22,23)(H2,19,24,25).
What are the key properties of 4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone?
4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone has a molecular weight of 2458.12 g/mol, XLogP of 20.68, 50 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-3-methylphenyl]sulfonylamino]butanoic acid;4-[2-[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl]-2-oxoethyl]-N,N,3-trimethylbenzenesulfonamide;1-[6-[cyclohexyl(2-methoxyethyl)amino]pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;6-cyclohexyloxy-N-(2-methyl-4-sulfamoylphenyl)pyrimidine-4-carboxamide;1-[6-(dipropylamino)pyrimidin-4-yl]-2-(1H-indazol-5-yl)ethanone;2-(1H-indazol-5-yl)-1-[6-[propan-2-yl(propyl)amino]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 159682079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).