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

C32H42ClN7O14S — CID 146035880

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

2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide;bis((2R,3R)-2,3-dihydroxybutanedioic acid) (PubChem CID 146035880) has the molecular formula C32H42ClN7O14S and a molecular weight of 816.24 g/mol. Its IUPAC name is 2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide;bis((2R,3R)-2,3-dihydroxybutanedioic acid).

Molecular Properties

• Compound Name: 2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide;bis((2R,3R)-2,3-dihydroxybutanedioic acid)
• PubChem CID: 146035880
• Molecular Formula: C32H42ClN7O14S
• Molecular Weight: 816.24 g/mol
• Exact Mass: 815.22
• IUPAC Name: 2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide;bis((2R,3R)-2,3-dihydroxybutanedioic acid)
• SMILES: CN1CCN(Cc2ccc(Nc3ncc(Nc4ccccc4S(=O)(=O)N(C)C)c(Cl)n3)cc2)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C24H30ClN7O2S.2C4H6O6/c1-30(2)35(33,34)22-7-5-4-6-20(22)28-21-16-26-24(29-23(21)25)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/h4-11,16,28H,12-15,17H2,1-3H3,(H,26,27,29);2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.11/s1
• InChIKey: BOTDTOHWHJLOMN-WBPXWQEISA-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-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide;bis((2R,3R)-2,3-dihydroxybutanedioic acid)?

The IUPAC name of 2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide;bis((2R,3R)-2,3-dihydroxybutanedioic acid) (CID 146035880) is 2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide;bis((2R,3R)-2,3-dihydroxybutanedioic acid).

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

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

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

The InChIKey is BOTDTOHWHJLOMN-WBPXWQEISA-N. The full InChI is InChI=1S/C24H30ClN7O2S.2C4H6O6/c1-30(2)35(33,34)22-7-5-4-6-20(22)28-21-16-26-24(29-23(21)25)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/h4-11,16,28H,12-15,17H2,1-3H3,(H,26,27,29);2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.11/s1.

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

2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide;bis((2R,3R)-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-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide;bis((2R,3R)-2,3-dihydroxybutanedioic acid) is sourced from PubChem (CID 146035880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).