bis(3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid

C52H46Cl4F2N10O10S3 — CID 164889484

IUPACbis(3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid
SMILESNc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCc2ccc(CNC(=O)c3cccc(S(=O)(=O)F)c3)cc2)n1.Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCc2ccc(CNC(=O)c3cccc(S(=O)(=O)F)c3)cc2)n1.O=S(=O)(O)O
InChIInChI=1S/2C26H22Cl2FN5O3S.H2O4S/c2*27-20-10-9-17(13-21(20)28)23-22(33-26(31)34-24(23)30)11-8-15-4-6-16(7-5-15)14-32-25(35)18-2-1-3-19(12-18)38(29,36)37;1-5(2,3)4/h2*1-7,9-10,12-13H,8,11,14H2,(H,32,35)(H4,30,31,33,34);(H2,1,2,3,4)
InChIKeyGBIOZRAEUQNVDX-UHFFFAOYSA-N
MW1247.01 g/mol
LogP9.32
Rot. Bonds16

About bis(3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid

bis(3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid (PubChem CID 164889484) has the molecular formula C52H46Cl4F2N10O10S3 and a molecular weight of 1247.01 g/mol. Its IUPAC name is bis(3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid.

Molecular Properties

Compound Namebis(3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid
PubChem CID164889484
Molecular FormulaC52H46Cl4F2N10O10S3
Molecular Weight1247.01 g/mol
Exact Mass1244.13
IUPAC Namebis(3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid
SMILESNc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCc2ccc(CNC(=O)c3cccc(S(=O)(=O)F)c3)cc2)n1.Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCc2ccc(CNC(=O)c3cccc(S(=O)(=O)F)c3)cc2)n1.O=S(=O)(O)O
InChIInChI=1S/2C26H22Cl2FN5O3S.H2O4S/c2*27-20-10-9-17(13-21(20)28)23-22(33-26(31)34-24(23)30)11-8-15-4-6-16(7-5-15)14-32-25(35)18-2-1-3-19(12-18)38(29,36)37;1-5(2,3)4/h2*1-7,9-10,12-13H,8,11,14H2,(H,32,35)(H4,30,31,33,34);(H2,1,2,3,4)
InChIKeyGBIOZRAEUQNVDX-UHFFFAOYSA-N
XLogP9.32
TPSA356.72 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001247.01
LogP ≤ 59.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid?
The IUPAC name of bis(3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid (CID 164889484) is bis(3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid.
What is the SMILES notation for bis(3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid?
The canonical SMILES for bis(3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid is Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCc2ccc(CNC(=O)c3cccc(S(=O)(=O)F)c3)cc2)n1.Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCc2ccc(CNC(=O)c3cccc(S(=O)(=O)F)c3)cc2)n1.O=S(=O)(O)O.
What is the InChIKey of bis(3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid?
The InChIKey is GBIOZRAEUQNVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H22Cl2FN5O3S.H2O4S/c2*27-20-10-9-17(13-21(20)28)23-22(33-26(31)34-24(23)30)11-8-15-4-6-16(7-5-15)14-32-25(35)18-2-1-3-19(12-18)38(29,36)37;1-5(2,3)4/h2*1-7,9-10,12-13H,8,11,14H2,(H,32,35)(H4,30,31,33,34);(H2,1,2,3,4).
What are the key properties of bis(3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid?
bis(3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid has a molecular weight of 1247.01 g/mol, XLogP of 9.32, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[[4-[2-[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]methylcarbamoyl]benzenesulfonyl fluoride);sulfuric acid is sourced from PubChem (CID 164889484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).