4-[[2-[2-(4H-imidazol-4-yl)ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C20H22N8O3S — CID 44528316

IUPAC4-[[2-[2-(4H-imidazol-4-yl)ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nc(NCCC3C=NC=N3)nc3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C20H22N8O3S/c1-28(2)32(30,31)15-5-3-13(4-6-15)25-18-17-16(8-10-22-19(17)29)26-20(27-18)23-9-7-14-11-21-12-24-14/h3-6,8,10-12,14H,7,9H2,1-2H3,(H,22,29)(H2,23,25,26,27)
InChIKeyGDGSLIDPPZOZFS-UHFFFAOYSA-N
MW454.52 g/mol
LogP1.60
Rot. Bonds8

About 4-[[2-[2-(4H-imidazol-4-yl)ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

4-[[2-[2-(4H-imidazol-4-yl)ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 44528316) has the molecular formula C20H22N8O3S and a molecular weight of 454.52 g/mol. Its IUPAC name is 4-[[2-[2-(4H-imidazol-4-yl)ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-[2-(4H-imidazol-4-yl)ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID44528316
Molecular FormulaC20H22N8O3S
Molecular Weight454.52 g/mol
Exact Mass454.15
IUPAC Name4-[[2-[2-(4H-imidazol-4-yl)ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nc(NCCC3C=NC=N3)nc3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C20H22N8O3S/c1-28(2)32(30,31)15-5-3-13(4-6-15)25-18-17-16(8-10-22-19(17)29)26-20(27-18)23-9-7-14-11-21-12-24-14/h3-6,8,10-12,14H,7,9H2,1-2H3,(H,22,29)(H2,23,25,26,27)
InChIKeyGDGSLIDPPZOZFS-UHFFFAOYSA-N
XLogP1.60
TPSA144.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4H-imidazol-4-yl)ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[2-[2-(4H-imidazol-4-yl)ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 44528316) is 4-[[2-[2-(4H-imidazol-4-yl)ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[2-[2-(4H-imidazol-4-yl)ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[2-[2-(4H-imidazol-4-yl)ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Nc2nc(NCCC3C=NC=N3)nc3cc[nH]c(=O)c23)cc1.
What is the InChIKey of 4-[[2-[2-(4H-imidazol-4-yl)ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is GDGSLIDPPZOZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O3S/c1-28(2)32(30,31)15-5-3-13(4-6-15)25-18-17-16(8-10-22-19(17)29)26-20(27-18)23-9-7-14-11-21-12-24-14/h3-6,8,10-12,14H,7,9H2,1-2H3,(H,22,29)(H2,23,25,26,27).
What are the key properties of 4-[[2-[2-(4H-imidazol-4-yl)ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[2-[2-(4H-imidazol-4-yl)ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 454.52 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4H-imidazol-4-yl)ethylamino]-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 44528316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).