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

C53H70Cl2N14O10S2 — CID 167570105

IUPACbis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);2,3-dihydroxybutanedioic acid;methane
SMILESC.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(O)C(O)C(=O)O
InChIInChI=1S/2C24H30ClN7O2S.C4H6O6.CH4/c2*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;/h2*4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);1-2,5-6H,(H,7,8)(H,9,10);1H4
InChIKeyZCHJDKQSRFTWJV-UHFFFAOYSA-N
MW1198.27 g/mol
LogP5.74
Rot. Bonds19

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

bis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);2,3-dihydroxybutanedioic acid;methane (PubChem CID 167570105) has the molecular formula C53H70Cl2N14O10S2 and a molecular weight of 1198.27 g/mol. Its IUPAC name is bis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);2,3-dihydroxybutanedioic acid;methane.

Molecular Properties

Compound Namebis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);2,3-dihydroxybutanedioic acid;methane
PubChem CID167570105
Molecular FormulaC53H70Cl2N14O10S2
Molecular Weight1198.27 g/mol
Exact Mass1196.42
IUPAC Namebis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);2,3-dihydroxybutanedioic acid;methane
SMILESC.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(O)C(O)C(=O)O
InChIInChI=1S/2C24H30ClN7O2S.C4H6O6.CH4/c2*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;/h2*4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);1-2,5-6H,(H,7,8)(H,9,10);1H4
InChIKeyZCHJDKQSRFTWJV-UHFFFAOYSA-N
XLogP5.74
TPSA302.46 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001198.27
LogP ≤ 55.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

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Frequently Asked Questions

What is the IUPAC name of bis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);2,3-dihydroxybutanedioic acid;methane?
The IUPAC name of bis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);2,3-dihydroxybutanedioic acid;methane (CID 167570105) is bis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);2,3-dihydroxybutanedioic acid;methane.
What is the SMILES notation for bis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);2,3-dihydroxybutanedioic acid;methane?
The canonical SMILES for bis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);2,3-dihydroxybutanedioic acid;methane is 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.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of bis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);2,3-dihydroxybutanedioic acid;methane?
The InChIKey is ZCHJDKQSRFTWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H30ClN7O2S.C4H6O6.CH4/c2*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;/h2*4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);1-2,5-6H,(H,7,8)(H,9,10);1H4.
What are the key properties of bis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);2,3-dihydroxybutanedioic acid;methane?
bis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);2,3-dihydroxybutanedioic acid;methane has a molecular weight of 1198.27 g/mol, XLogP of 5.74, 19 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide);2,3-dihydroxybutanedioic acid;methane is sourced from PubChem (CID 167570105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).