tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid;methane

C105H146Cl4N28O14S4 — CID 167568743

IUPACtetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid;methane
SMILESC.C.C.C.C.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/4C24H30ClN7O2S.C4H6O6.5CH4/c4*1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32;5-1(3(7)8)2(6)4(9)10;;;;;/h4*4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);1-2,5-6H,(H,7,8)(H,9,10);5*1H4/t;;;;1-,2-;;;;;/m....1...../s1
InChIKeySKMRXLDKYROZSV-AGGQUGSTSA-N
MW2294.58 g/mol
LogP15.52
Rot. Bonds35

About tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid;methane

tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid;methane (PubChem CID 167568743) has the molecular formula C105H146Cl4N28O14S4 and a molecular weight of 2294.58 g/mol. Its IUPAC name is tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid;methane.

Molecular Properties

Compound Nametetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid;methane
PubChem CID167568743
Molecular FormulaC105H146Cl4N28O14S4
Molecular Weight2294.58 g/mol
Exact Mass2290.92
IUPAC Nametetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid;methane
SMILESC.C.C.C.C.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/4C24H30ClN7O2S.C4H6O6.5CH4/c4*1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32;5-1(3(7)8)2(6)4(9)10;;;;;/h4*4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);1-2,5-6H,(H,7,8)(H,9,10);5*1H4/t;;;;1-,2-;;;;;/m....1...../s1
InChIKeySKMRXLDKYROZSV-AGGQUGSTSA-N
XLogP15.52
TPSA489.86 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds35
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002294.58
LogP ≤ 515.52
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1036

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid;methane?
The IUPAC name of tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid;methane (CID 167568743) is tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid;methane.
What is the SMILES notation for tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid;methane?
The canonical SMILES for tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid;methane is C.C.C.C.C.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid;methane?
The InChIKey is SKMRXLDKYROZSV-AGGQUGSTSA-N. The full InChI is InChI=1S/4C24H30ClN7O2S.C4H6O6.5CH4/c4*1-30(2)35(33,34)22-7-5-4-6-21(22)28-23-20(25)16-26-24(29-23)27-19-10-8-18(9-11-19)17-32-14-12-31(3)13-15-32;5-1(3(7)8)2(6)4(9)10;;;;;/h4*4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);1-2,5-6H,(H,7,8)(H,9,10);5*1H4/t;;;;1-,2-;;;;;/m....1...../s1.
What are the key properties of tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid;methane?
tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid;methane has a molecular weight of 2294.58 g/mol, XLogP of 15.52, 35 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);(2R,3R)-2,3-dihydroxybutanedioic acid;methane is sourced from PubChem (CID 167568743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).