bis(3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide);dihydrochloride

C52H52Cl2N14O4S2 — CID 172873253

IUPACbis(3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide);dihydrochloride
SMILESCc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1Cc1ccccc1.Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1Cc1ccccc1.Cl.Cl
InChIInChI=1S/2C26H25N7O2S.2ClH/c2*1-18-23-12-11-21(16-24(23)31-33(18)17-19-7-4-3-5-8-19)32(2)25-13-14-28-26(30-25)29-20-9-6-10-22(15-20)36(27,34)35;;/h2*3-16H,17H2,1-2H3,(H2,27,34,35)(H,28,29,30);2*1H
InChIKeyWWPJZFZPADKDRG-UHFFFAOYSA-N
MW1072.12 g/mol
LogP9.53
Rot. Bonds14

About bis(3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide);dihydrochloride

bis(3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide);dihydrochloride (PubChem CID 172873253) has the molecular formula C52H52Cl2N14O4S2 and a molecular weight of 1072.12 g/mol. Its IUPAC name is bis(3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide);dihydrochloride.

Molecular Properties

Compound Namebis(3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide);dihydrochloride
PubChem CID172873253
Molecular FormulaC52H52Cl2N14O4S2
Molecular Weight1072.12 g/mol
Exact Mass1070.31
IUPAC Namebis(3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide);dihydrochloride
SMILESCc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1Cc1ccccc1.Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1Cc1ccccc1.Cl.Cl
InChIInChI=1S/2C26H25N7O2S.2ClH/c2*1-18-23-12-11-21(16-24(23)31-33(18)17-19-7-4-3-5-8-19)32(2)25-13-14-28-26(30-25)29-20-9-6-10-22(15-20)36(27,34)35;;/h2*3-16H,17H2,1-2H3,(H2,27,34,35)(H,28,29,30);2*1H
InChIKeyWWPJZFZPADKDRG-UHFFFAOYSA-N
XLogP9.53
TPSA238.06 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.12
LogP ≤ 59.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of bis(3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide);dihydrochloride?
The IUPAC name of bis(3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide);dihydrochloride (CID 172873253) is bis(3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide);dihydrochloride.
What is the SMILES notation for bis(3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide);dihydrochloride?
The canonical SMILES for bis(3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide);dihydrochloride is Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1Cc1ccccc1.Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1Cc1ccccc1.Cl.Cl.
What is the InChIKey of bis(3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide);dihydrochloride?
The InChIKey is WWPJZFZPADKDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H25N7O2S.2ClH/c2*1-18-23-12-11-21(16-24(23)31-33(18)17-19-7-4-3-5-8-19)32(2)25-13-14-28-26(30-25)29-20-9-6-10-22(15-20)36(27,34)35;;/h2*3-16H,17H2,1-2H3,(H2,27,34,35)(H,28,29,30);2*1H.
What are the key properties of bis(3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide);dihydrochloride?
bis(3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide);dihydrochloride has a molecular weight of 1072.12 g/mol, XLogP of 9.53, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[[4-[(2-benzyl-3-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide);dihydrochloride is sourced from PubChem (CID 172873253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).