1-[amino-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea

C19H21FN6O3S — CID 146610708

IUPAC1-[amino-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea
SMILESCN1CCn2ncc(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3CC5)CCC4)c2C1=O
InChIInChI=1S/C19H21FN6O3S/c1-25-7-8-26-17(18(25)27)14(9-22-26)30(21,29)24-19(28)23-16-12-4-2-3-10(12)15(20)11-5-6-13(11)16/h9H,2-8H2,1H3,(H3,21,23,24,28,29)
InChIKeyRRXBVUZHFJBRKU-UHFFFAOYSA-N
MW432.48 g/mol
LogP1.63
Rot. Bonds2

About 1-[amino-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea

1-[amino-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea (PubChem CID 146610708) has the molecular formula C19H21FN6O3S and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-[amino-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea.

Molecular Properties

Compound Name1-[amino-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea
PubChem CID146610708
Molecular FormulaC19H21FN6O3S
Molecular Weight432.48 g/mol
Exact Mass432.14
IUPAC Name1-[amino-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea
SMILESCN1CCn2ncc(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3CC5)CCC4)c2C1=O
InChIInChI=1S/C19H21FN6O3S/c1-25-7-8-26-17(18(25)27)14(9-22-26)30(21,29)24-19(28)23-16-12-4-2-3-10(12)15(20)11-5-6-13(11)16/h9H,2-8H2,1H3,(H3,21,23,24,28,29)
InChIKeyRRXBVUZHFJBRKU-UHFFFAOYSA-N
XLogP1.63
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[amino-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea?
The IUPAC name of 1-[amino-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea (CID 146610708) is 1-[amino-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea.
What is the SMILES notation for 1-[amino-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea?
The canonical SMILES for 1-[amino-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea is CN1CCn2ncc(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3CC5)CCC4)c2C1=O.
What is the InChIKey of 1-[amino-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea?
The InChIKey is RRXBVUZHFJBRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O3S/c1-25-7-8-26-17(18(25)27)14(9-22-26)30(21,29)24-19(28)23-16-12-4-2-3-10(12)15(20)11-5-6-13(11)16/h9H,2-8H2,1H3,(H3,21,23,24,28,29).
What are the key properties of 1-[amino-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea?
1-[amino-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea has a molecular weight of 432.48 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(5-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea is sourced from PubChem (CID 146610708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).