6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)isoquinoline-3,8-diamine

C21H21FN8O2S — CID 135343061

IUPAC6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)isoquinoline-3,8-diamine
SMILESCc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CS(=O)(=O)N(C)C4)ncc2c(N)c1F
InChIInChI=1S/C21H21FN8O2S/c1-11-15(6-25-8-17(11)23)14-3-12-4-18(26-7-16(12)21(24)20(14)22)27-19-5-13-9-29(2)33(31,32)10-30(13)28-19/h3-8H,9-10,23-24H2,1-2H3,(H,26,27,28)
InChIKeyANDZMFPQPHYDDE-UHFFFAOYSA-N
MW468.52 g/mol
LogP2.58
Rot. Bonds3

About 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)isoquinoline-3,8-diamine

6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)isoquinoline-3,8-diamine (PubChem CID 135343061) has the molecular formula C21H21FN8O2S and a molecular weight of 468.52 g/mol. Its IUPAC name is 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)isoquinoline-3,8-diamine.

Molecular Properties

Compound Name6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)isoquinoline-3,8-diamine
PubChem CID135343061
Molecular FormulaC21H21FN8O2S
Molecular Weight468.52 g/mol
Exact Mass468.15
IUPAC Name6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)isoquinoline-3,8-diamine
SMILESCc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CS(=O)(=O)N(C)C4)ncc2c(N)c1F
InChIInChI=1S/C21H21FN8O2S/c1-11-15(6-25-8-17(11)23)14-3-12-4-18(26-7-16(12)21(24)20(14)22)27-19-5-13-9-29(2)33(31,32)10-30(13)28-19/h3-8H,9-10,23-24H2,1-2H3,(H,26,27,28)
InChIKeyANDZMFPQPHYDDE-UHFFFAOYSA-N
XLogP2.58
TPSA145.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)isoquinoline-3,8-diamine?
The IUPAC name of 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)isoquinoline-3,8-diamine (CID 135343061) is 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)isoquinoline-3,8-diamine.
What is the SMILES notation for 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)isoquinoline-3,8-diamine?
The canonical SMILES for 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)isoquinoline-3,8-diamine is Cc1c(N)cncc1-c1cc2cc(Nc3cc4n(n3)CS(=O)(=O)N(C)C4)ncc2c(N)c1F.
What is the InChIKey of 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)isoquinoline-3,8-diamine?
The InChIKey is ANDZMFPQPHYDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O2S/c1-11-15(6-25-8-17(11)23)14-3-12-4-18(26-7-16(12)21(24)20(14)22)27-19-5-13-9-29(2)33(31,32)10-30(13)28-19/h3-8H,9-10,23-24H2,1-2H3,(H,26,27,28).
What are the key properties of 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)isoquinoline-3,8-diamine?
6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)isoquinoline-3,8-diamine has a molecular weight of 468.52 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-amino-4-methyl-3-pyridinyl)-7-fluoro-3-N-(5-methyl-6,6-dioxo-4,7-dihydropyrazolo[5,1-d][1,2,5]thiadiazin-2-yl)isoquinoline-3,8-diamine is sourced from PubChem (CID 135343061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).