2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid

C28H29FN8O8S2 — CID 121362033

IUPAC2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid
SMILESCn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1.O=S(=O)(O)CCS(=O)(=O)O
InChIInChI=1S/C26H23FN8O2.C2H6O6S2/c1-34-12-17(11-29-34)30-26-32-23(31-25(28)33-26)18-3-2-4-21(19(18)13-36)35-8-7-15-9-16(14-5-6-14)10-20(27)22(15)24(35)37;3-9(4,5)1-2-10(6,7)8/h2-4,7-12,14,36H,5-6,13H2,1H3,(H3,28,30,31,32,33);1-2H2,(H,3,4,5)(H,6,7,8)
InChIKeyZWKHJGFVAOAAKS-UHFFFAOYSA-N
MW688.72 g/mol
LogP2.17
Rot. Bonds9

About 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid

2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid (PubChem CID 121362033) has the molecular formula C28H29FN8O8S2 and a molecular weight of 688.72 g/mol. Its IUPAC name is 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid.

Molecular Properties

Compound Name2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid
PubChem CID121362033
Molecular FormulaC28H29FN8O8S2
Molecular Weight688.72 g/mol
Exact Mass688.15
IUPAC Name2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid
SMILESCn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1.O=S(=O)(O)CCS(=O)(=O)O
InChIInChI=1S/C26H23FN8O2.C2H6O6S2/c1-34-12-17(11-29-34)30-26-32-23(31-25(28)33-26)18-3-2-4-21(19(18)13-36)35-8-7-15-9-16(14-5-6-14)10-20(27)22(15)24(35)37;3-9(4,5)1-2-10(6,7)8/h2-4,7-12,14,36H,5-6,13H2,1H3,(H3,28,30,31,32,33);1-2H2,(H,3,4,5)(H,6,7,8)
InChIKeyZWKHJGFVAOAAKS-UHFFFAOYSA-N
XLogP2.17
TPSA245.51 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.72
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid?
The IUPAC name of 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid (CID 121362033) is 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid.
What is the SMILES notation for 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid?
The canonical SMILES for 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid is Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1.O=S(=O)(O)CCS(=O)(=O)O.
What is the InChIKey of 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid?
The InChIKey is ZWKHJGFVAOAAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN8O2.C2H6O6S2/c1-34-12-17(11-29-34)30-26-32-23(31-25(28)33-26)18-3-2-4-21(19(18)13-36)35-8-7-15-9-16(14-5-6-14)10-20(27)22(15)24(35)37;3-9(4,5)1-2-10(6,7)8/h2-4,7-12,14,36H,5-6,13H2,1H3,(H3,28,30,31,32,33);1-2H2,(H,3,4,5)(H,6,7,8).
What are the key properties of 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid?
2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid has a molecular weight of 688.72 g/mol, XLogP of 2.17, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;ethane-1,2-disulfonic acid is sourced from PubChem (CID 121362033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).