2-[(3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide

C24H26N10O4S — CID 72550094

IUPAC2-[(3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide
SMILESCOc1cc(OC)cc(N(Cc2nccn2S(=O)(=O)N(C)C)c2ncc3ncc(-c4cnn(C)c4)nc3n2)c1
InChIInChI=1S/C24H26N10O4S/c1-31(2)39(35,36)34-7-6-25-22(34)15-33(17-8-18(37-4)10-19(9-17)38-5)24-27-13-21-23(30-24)29-20(12-26-21)16-11-28-32(3)14-16/h6-14H,15H2,1-5H3
InChIKeyNWOYADSZVUHISE-UHFFFAOYSA-N
MW550.61 g/mol
LogP2.03
Rot. Bonds9

About 2-[(3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide

2-[(3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide (PubChem CID 72550094) has the molecular formula C24H26N10O4S and a molecular weight of 550.61 g/mol. Its IUPAC name is 2-[(3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide.

Molecular Properties

Compound Name2-[(3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide
PubChem CID72550094
Molecular FormulaC24H26N10O4S
Molecular Weight550.61 g/mol
Exact Mass550.19
IUPAC Name2-[(3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide
SMILESCOc1cc(OC)cc(N(Cc2nccn2S(=O)(=O)N(C)C)c2ncc3ncc(-c4cnn(C)c4)nc3n2)c1
InChIInChI=1S/C24H26N10O4S/c1-31(2)39(35,36)34-7-6-25-22(34)15-33(17-8-18(37-4)10-19(9-17)38-5)24-27-13-21-23(30-24)29-20(12-26-21)16-11-28-32(3)14-16/h6-14H,15H2,1-5H3
InChIKeyNWOYADSZVUHISE-UHFFFAOYSA-N
XLogP2.03
TPSA146.28 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide?
The IUPAC name of 2-[(3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide (CID 72550094) is 2-[(3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide.
What is the SMILES notation for 2-[(3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide?
The canonical SMILES for 2-[(3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide is COc1cc(OC)cc(N(Cc2nccn2S(=O)(=O)N(C)C)c2ncc3ncc(-c4cnn(C)c4)nc3n2)c1.
What is the InChIKey of 2-[(3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide?
The InChIKey is NWOYADSZVUHISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N10O4S/c1-31(2)39(35,36)34-7-6-25-22(34)15-33(17-8-18(37-4)10-19(9-17)38-5)24-27-13-21-23(30-24)29-20(12-26-21)16-11-28-32(3)14-16/h6-14H,15H2,1-5H3.
What are the key properties of 2-[(3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide?
2-[(3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide has a molecular weight of 550.61 g/mol, XLogP of 2.03, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]-N,N-dimethylimidazole-1-sulfonamide is sourced from PubChem (CID 72550094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).