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

C32H42ClN7O14S — CID 155558120

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

2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;bis(2,3-dihydroxybutanedioic acid) (PubChem CID 155558120) has the molecular formula C32H42ClN7O14S and a molecular weight of 816.24 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;bis(2,3-dihydroxybutanedioic acid).

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;bis(2,3-dihydroxybutanedioic acid)
• PubChem CID: 155558120
• Molecular Formula: C32H42ClN7O14S
• Molecular Weight: 816.24 g/mol
• Exact Mass: 815.22
• IUPAC Name: 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;bis(2,3-dihydroxybutanedioic acid)
• SMILES: CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C24H30ClN7O2S.2C4H6O6/c1-30(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;2*5-1(3(7)8)2(6)4(9)10/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);2*1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: ITRNHQKFTJNXTE-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 323.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.24
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;bis(2,3-dihydroxybutanedioic acid)?

The IUPAC name of 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;bis(2,3-dihydroxybutanedioic acid) (CID 155558120) is 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;bis(2,3-dihydroxybutanedioic acid).

What is the SMILES notation for 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;bis(2,3-dihydroxybutanedioic acid)?

The canonical SMILES for 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;bis(2,3-dihydroxybutanedioic acid) is CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;bis(2,3-dihydroxybutanedioic acid)?

The InChIKey is ITRNHQKFTJNXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O2S.2C4H6O6/c1-30(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;2*5-1(3(7)8)2(6)4(9)10/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);2*1-2,5-6H,(H,7,8)(H,9,10).

What are the key properties of 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;bis(2,3-dihydroxybutanedioic acid)?

2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;bis(2,3-dihydroxybutanedioic acid) has a molecular weight of 816.24 g/mol, XLogP of -0.63, 14 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;bis(2,3-dihydroxybutanedioic acid) is sourced from PubChem (CID 155558120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).