(2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C29H40N7O8S+ — CID 159661031

About (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide

(2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 159661031) has the molecular formula C29H40N7O8S+ and a molecular weight of 646.75 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 159661031
• Molecular Formula: C29H40N7O8S+
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.27
• IUPAC Name: (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: Cc1cnc(Nc2ccc(CN3CC[NH+](C)CC3)cc2)nc1Nc1ccccc1S(=O)(=O)N(C)C.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C25H33N7O2S.C4H6O6/c1-19-17-26-25(27-21-11-9-20(10-12-21)18-32-15-13-31(4)14-16-32)29-24(19)28-22-7-5-6-8-23(22)35(33,34)30(2)3;5-1(3(7)8)2(6)4(9)10/h5-12,17H,13-16,18H2,1-4H3,(H2,26,27,28,29);1-2,5-6H,(H,7,8)(H,9,10)/p+1/t;1-,2-/m.1/s1
• InChIKey: BNZWNTRGBWTYRQ-LREBCSMRSA-O
• XLogP: -0.27
• TPSA: 209.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 159661031) is (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

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

The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(CN3CC[NH+](C)CC3)cc2)nc1Nc1ccccc1S(=O)(=O)N(C)C.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

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

The InChIKey is BNZWNTRGBWTYRQ-LREBCSMRSA-O. The full InChI is InChI=1S/C25H33N7O2S.C4H6O6/c1-19-17-26-25(27-21-11-9-20(10-12-21)18-32-15-13-31(4)14-16-32)29-24(19)28-22-7-5-6-8-23(22)35(33,34)30(2)3;5-1(3(7)8)2(6)4(9)10/h5-12,17H,13-16,18H2,1-4H3,(H2,26,27,28,29);1-2,5-6H,(H,7,8)(H,9,10)/p+1/t;1-,2-/m.1/s1.

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

(2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 646.75 g/mol, XLogP of -0.27, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-4-ium-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 159661031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).