dicesium;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one;2-cyclopropyl-4-[(dimethylamino)methyl]aniline;N'-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]methanediamine;2,5-dichloro-N-[[2-cyclopropyl-4-[(dimethylamino)methyl]anilino]methyl]-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxylic acid;hydride;oxido formate;sulfamoyl chloride

C99H120Cl6Cs2F3N17O11S — CID 159980207

IUPACdicesium;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one;2-cyclopropyl-4-[(dimethylamino)methyl]aniline;N'-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]methanediamine;2,5-dichloro-N-[[2-cyclopropyl-4-[(dimethylamino)methyl]anilino]methyl]-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxylic acid;hydride;oxido formate;sulfamoyl chloride
SMILESCN(C)Cc1ccc(N)c(C2CC2)c1.CN(C)Cc1ccc(N2CNC(=O)c3cc(Cl)c(-c4ccccc4F)nc32)c(C2CC2)c1.CN(C)Cc1ccc(NCN)c(C2CC2)c1.CN(C)Cc1ccc(NCNC(=O)c2cc(Cl)c(-c3ccccc3F)nc2Cl)c(C2CC2)c1.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.NS(=O)(=O)Cl.O=C(O)c1cc(Cl)c(-c2ccccc2F)nc1Cl.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C25H25Cl2FN4O.C25H24ClFN4O.C13H21N3.C12H6Cl2FNO2.C12H18N2.C11H22N2O2.CH2O3.ClH2NO2S.2Cs.H/c1-32(2)13-15-7-10-22(18(11-15)16-8-9-16)29-14-30-25(33)19-12-20(26)23(31-24(19)27)17-5-3-4-6-21(17)28;1-30(2)13-15-7-10-22(18(11-15)16-8-9-16)31-14-28-25(32)19-12-20(26)23(29-24(19)31)17-5-3-4-6-21(17)27;1-16(2)8-10-3-6-13(15-9-14)12(7-10)11-4-5-11;13-8-5-7(12(17)18)11(14)16-10(8)6-3-1-2-4-9(6)15;1-14(2)8-9-3-6-12(13)11(7-9)10-4-5-10;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;2-1-4-3;1-5(2,3)4;;;/h3-7,10-12,16,29H,8-9,13-14H2,1-2H3,(H,30,33);3-7,10-12,16H,8-9,13-14H2,1-2H3,(H,28,32);3,6-7,11,15H,4-5,8-9,14H2,1-2H3;1-5H,(H,17,18);3,6-7,10H,4-5,8,13H2,1-2H3;8-9,12H,6-7H2,1-5H3;1,3H;(H2,2,3,4);;;/q;;;;;;;;2*+1;-1/p-1/t;;;;;8-,9+;;;;;/m.....0...../s1
InChIKeyOXLQMQITFJWTNZ-YNJLEXFASA-M
MW2291.75 g/mol
LogP12.89
Rot. Bonds24

About dicesium;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one;2-cyclopropyl-4-[(dimethylamino)methyl]aniline;N'-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]methanediamine;2,5-dichloro-N-[[2-cyclopropyl-4-[(dimethylamino)methyl]anilino]methyl]-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxylic acid;hydride;oxido formate;sulfamoyl chloride

dicesium;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one;2-cyclopropyl-4-[(dimethylamino)methyl]aniline;N'-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]methanediamine;2,5-dichloro-N-[[2-cyclopropyl-4-[(dimethylamino)methyl]anilino]methyl]-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxylic acid;hydride;oxido formate;sulfamoyl chloride (PubChem CID 159980207) has the molecular formula C99H120Cl6Cs2F3N17O11S and a molecular weight of 2291.75 g/mol. Its IUPAC name is dicesium;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one;2-cyclopropyl-4-[(dimethylamino)methyl]aniline;N'-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]methanediamine;2,5-dichloro-N-[[2-cyclopropyl-4-[(dimethylamino)methyl]anilino]methyl]-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxylic acid;hydride;oxido formate;sulfamoyl chloride.

Molecular Properties

Compound Namedicesium;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one;2-cyclopropyl-4-[(dimethylamino)methyl]aniline;N'-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]methanediamine;2,5-dichloro-N-[[2-cyclopropyl-4-[(dimethylamino)methyl]anilino]methyl]-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxylic acid;hydride;oxido formate;sulfamoyl chloride
PubChem CID159980207
Molecular FormulaC99H120Cl6Cs2F3N17O11S
Molecular Weight2291.75 g/mol
Exact Mass2287.53
IUPAC Namedicesium;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one;2-cyclopropyl-4-[(dimethylamino)methyl]aniline;N'-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]methanediamine;2,5-dichloro-N-[[2-cyclopropyl-4-[(dimethylamino)methyl]anilino]methyl]-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxylic acid;hydride;oxido formate;sulfamoyl chloride
SMILESCN(C)Cc1ccc(N)c(C2CC2)c1.CN(C)Cc1ccc(N2CNC(=O)c3cc(Cl)c(-c4ccccc4F)nc32)c(C2CC2)c1.CN(C)Cc1ccc(NCN)c(C2CC2)c1.CN(C)Cc1ccc(NCNC(=O)c2cc(Cl)c(-c3ccccc3F)nc2Cl)c(C2CC2)c1.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.NS(=O)(=O)Cl.O=C(O)c1cc(Cl)c(-c2ccccc2F)nc1Cl.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C25H25Cl2FN4O.C25H24ClFN4O.C13H21N3.C12H6Cl2FNO2.C12H18N2.C11H22N2O2.CH2O3.ClH2NO2S.2Cs.H/c1-32(2)13-15-7-10-22(18(11-15)16-8-9-16)29-14-30-25(33)19-12-20(26)23(31-24(19)27)17-5-3-4-6-21(17)28;1-30(2)13-15-7-10-22(18(11-15)16-8-9-16)31-14-28-25(32)19-12-20(26)23(29-24(19)31)17-5-3-4-6-21(17)27;1-16(2)8-10-3-6-13(15-9-14)12(7-10)11-4-5-11;13-8-5-7(12(17)18)11(14)16-10(8)6-3-1-2-4-9(6)15;1-14(2)8-9-3-6-12(13)11(7-9)10-4-5-10;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;2-1-4-3;1-5(2,3)4;;;/h3-7,10-12,16,29H,8-9,13-14H2,1-2H3,(H,30,33);3-7,10-12,16H,8-9,13-14H2,1-2H3,(H,28,32);3,6-7,11,15H,4-5,8-9,14H2,1-2H3;1-5H,(H,17,18);3,6-7,10H,4-5,8,13H2,1-2H3;8-9,12H,6-7H2,1-5H3;1,3H;(H2,2,3,4);;;/q;;;;;;;;2*+1;-1/p-1/t;;;;;8-,9+;;;;;/m.....0...../s1
InChIKeyOXLQMQITFJWTNZ-YNJLEXFASA-M
XLogP12.89
TPSA377.56 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002291.75
LogP ≤ 512.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dicesium;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one;2-cyclopropyl-4-[(dimethylamino)methyl]aniline;N'-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]methanediamine;2,5-dichloro-N-[[2-cyclopropyl-4-[(dimethylamino)methyl]anilino]methyl]-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxylic acid;hydride;oxido formate;sulfamoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicesium;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one;2-cyclopropyl-4-[(dimethylamino)methyl]aniline;N'-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]methanediamine;2,5-dichloro-N-[[2-cyclopropyl-4-[(dimethylamino)methyl]anilino]methyl]-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxylic acid;hydride;oxido formate;sulfamoyl chloride?
The IUPAC name of dicesium;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one;2-cyclopropyl-4-[(dimethylamino)methyl]aniline;N'-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]methanediamine;2,5-dichloro-N-[[2-cyclopropyl-4-[(dimethylamino)methyl]anilino]methyl]-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxylic acid;hydride;oxido formate;sulfamoyl chloride (CID 159980207) is dicesium;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one;2-cyclopropyl-4-[(dimethylamino)methyl]aniline;N'-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]methanediamine;2,5-dichloro-N-[[2-cyclopropyl-4-[(dimethylamino)methyl]anilino]methyl]-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxylic acid;hydride;oxido formate;sulfamoyl chloride.
What is the SMILES notation for dicesium;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one;2-cyclopropyl-4-[(dimethylamino)methyl]aniline;N'-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]methanediamine;2,5-dichloro-N-[[2-cyclopropyl-4-[(dimethylamino)methyl]anilino]methyl]-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxylic acid;hydride;oxido formate;sulfamoyl chloride?
The canonical SMILES for dicesium;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one;2-cyclopropyl-4-[(dimethylamino)methyl]aniline;N'-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]methanediamine;2,5-dichloro-N-[[2-cyclopropyl-4-[(dimethylamino)methyl]anilino]methyl]-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxylic acid;hydride;oxido formate;sulfamoyl chloride is CN(C)Cc1ccc(N)c(C2CC2)c1.CN(C)Cc1ccc(N2CNC(=O)c3cc(Cl)c(-c4ccccc4F)nc32)c(C2CC2)c1.CN(C)Cc1ccc(NCN)c(C2CC2)c1.CN(C)Cc1ccc(NCNC(=O)c2cc(Cl)c(-c3ccccc3F)nc2Cl)c(C2CC2)c1.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.NS(=O)(=O)Cl.O=C(O)c1cc(Cl)c(-c2ccccc2F)nc1Cl.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one;2-cyclopropyl-4-[(dimethylamino)methyl]aniline;N'-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]methanediamine;2,5-dichloro-N-[[2-cyclopropyl-4-[(dimethylamino)methyl]anilino]methyl]-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxylic acid;hydride;oxido formate;sulfamoyl chloride?
The InChIKey is OXLQMQITFJWTNZ-YNJLEXFASA-M. The full InChI is InChI=1S/C25H25Cl2FN4O.C25H24ClFN4O.C13H21N3.C12H6Cl2FNO2.C12H18N2.C11H22N2O2.CH2O3.ClH2NO2S.2Cs.H/c1-32(2)13-15-7-10-22(18(11-15)16-8-9-16)29-14-30-25(33)19-12-20(26)23(31-24(19)27)17-5-3-4-6-21(17)28;1-30(2)13-15-7-10-22(18(11-15)16-8-9-16)31-14-28-25(32)19-12-20(26)23(29-24(19)31)17-5-3-4-6-21(17)27;1-16(2)8-10-3-6-13(15-9-14)12(7-10)11-4-5-11;13-8-5-7(12(17)18)11(14)16-10(8)6-3-1-2-4-9(6)15;1-14(2)8-9-3-6-12(13)11(7-9)10-4-5-10;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;2-1-4-3;1-5(2,3)4;;;/h3-7,10-12,16,29H,8-9,13-14H2,1-2H3,(H,30,33);3-7,10-12,16H,8-9,13-14H2,1-2H3,(H,28,32);3,6-7,11,15H,4-5,8-9,14H2,1-2H3;1-5H,(H,17,18);3,6-7,10H,4-5,8,13H2,1-2H3;8-9,12H,6-7H2,1-5H3;1,3H;(H2,2,3,4);;;/q;;;;;;;;2*+1;-1/p-1/t;;;;;8-,9+;;;;;/m.....0...../s1.
What are the key properties of dicesium;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one;2-cyclopropyl-4-[(dimethylamino)methyl]aniline;N'-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]methanediamine;2,5-dichloro-N-[[2-cyclopropyl-4-[(dimethylamino)methyl]anilino]methyl]-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxylic acid;hydride;oxido formate;sulfamoyl chloride?
dicesium;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one;2-cyclopropyl-4-[(dimethylamino)methyl]aniline;N'-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]methanediamine;2,5-dichloro-N-[[2-cyclopropyl-4-[(dimethylamino)methyl]anilino]methyl]-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxylic acid;hydride;oxido formate;sulfamoyl chloride has a molecular weight of 2291.75 g/mol, XLogP of 12.89, 24 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;6-chloro-1-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]-7-(2-fluorophenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4-one;2-cyclopropyl-4-[(dimethylamino)methyl]aniline;N'-[2-cyclopropyl-4-[(dimethylamino)methyl]phenyl]methanediamine;2,5-dichloro-N-[[2-cyclopropyl-4-[(dimethylamino)methyl]anilino]methyl]-6-(2-fluorophenyl)pyridine-3-carboxamide;2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboxylic acid;hydride;oxido formate;sulfamoyl chloride is sourced from PubChem (CID 159980207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).