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

C28H36ClN7O8S — CID 156720507

IUPAC2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2,3-dihydroxybutanedioic acid
SMILESCN1CCN(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/C24H30ClN7O2S.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyAORBKLBLFKVKKI-UHFFFAOYSA-N
MW666.16 g/mol
LogP1.49
Rot. Bonds11

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

2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2,3-dihydroxybutanedioic acid (PubChem CID 156720507) has the molecular formula C28H36ClN7O8S and a molecular weight of 666.16 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2,3-dihydroxybutanedioic acid
PubChem CID156720507
Molecular FormulaC28H36ClN7O8S
Molecular Weight666.16 g/mol
Exact Mass665.20
IUPAC Name2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2,3-dihydroxybutanedioic acid
SMILESCN1CCN(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/C24H30ClN7O2S.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyAORBKLBLFKVKKI-UHFFFAOYSA-N
XLogP1.49
TPSA208.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.16
LogP ≤ 51.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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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;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;2,3-dihydroxybutanedioic acid (CID 156720507) is 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;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;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;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.
What is the InChIKey of 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2,3-dihydroxybutanedioic acid?
The InChIKey is AORBKLBLFKVKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O2S.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h4-11,16H,12-15,17H2,1-3H3,(H2,26,27,28,29);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;2,3-dihydroxybutanedioic acid?
2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2,3-dihydroxybutanedioic acid has a molecular weight of 666.16 g/mol, XLogP of 1.49, 11 rotatable bonds, 6 hydrogen bond donors, and 12 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;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 156720507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).