4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid

C23H25N7O3S — CID 137006971

IUPAC4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid
SMILESNC(N)=NCCCNCc1ccc(-c2cn3cc(-c4ccc(S(=O)O)cc4)nc3[nH]c2=O)cc1
InChIInChI=1S/C23H25N7O3S/c24-22(25)27-11-1-10-26-12-15-2-4-16(5-3-15)19-13-30-14-20(28-23(30)29-21(19)31)17-6-8-18(9-7-17)34(32)33/h2-9,13-14,26H,1,10-12H2,(H,32,33)(H4,24,25,27)(H,28,29,31)
InChIKeySMBJHDLBZLIDPR-UHFFFAOYSA-N
MW479.57 g/mol
LogP1.69
Rot. Bonds9

About 4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid

4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid (PubChem CID 137006971) has the molecular formula C23H25N7O3S and a molecular weight of 479.57 g/mol. Its IUPAC name is 4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid
PubChem CID137006971
Molecular FormulaC23H25N7O3S
Molecular Weight479.57 g/mol
Exact Mass479.17
IUPAC Name4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid
SMILESNC(N)=NCCCNCc1ccc(-c2cn3cc(-c4ccc(S(=O)O)cc4)nc3[nH]c2=O)cc1
InChIInChI=1S/C23H25N7O3S/c24-22(25)27-11-1-10-26-12-15-2-4-16(5-3-15)19-13-30-14-20(28-23(30)29-21(19)31)17-6-8-18(9-7-17)34(32)33/h2-9,13-14,26H,1,10-12H2,(H,32,33)(H4,24,25,27)(H,28,29,31)
InChIKeySMBJHDLBZLIDPR-UHFFFAOYSA-N
XLogP1.69
TPSA163.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid?
The IUPAC name of 4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid (CID 137006971) is 4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid.
What is the SMILES notation for 4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid?
The canonical SMILES for 4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid is NC(N)=NCCCNCc1ccc(-c2cn3cc(-c4ccc(S(=O)O)cc4)nc3[nH]c2=O)cc1.
What is the InChIKey of 4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid?
The InChIKey is SMBJHDLBZLIDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3S/c24-22(25)27-11-1-10-26-12-15-2-4-16(5-3-15)19-13-30-14-20(28-23(30)29-21(19)31)17-6-8-18(9-7-17)34(32)33/h2-9,13-14,26H,1,10-12H2,(H,32,33)(H4,24,25,27)(H,28,29,31).
What are the key properties of 4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid?
4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid has a molecular weight of 479.57 g/mol, XLogP of 1.69, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid is sourced from PubChem (CID 137006971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).