bis[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] ethane-1,2-disulfonate

C54H48F2N16O8S2 — CID 135369466

IUPACbis[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] ethane-1,2-disulfonate
SMILESCn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3COS(=O)(=O)CCS(=O)(=O)OCc3c(-c4nc(N)nc(Nc5cnn(C)c5)n4)cccc3-n3ccc4cc(C5CC5)cc(F)c4c3=O)n2)cn1
InChIInChI=1S/C54H48F2N16O8S2/c1-69-25-35(23-59-69)61-53-65-47(63-51(57)67-53)37-5-3-7-43(71-15-13-31-19-33(29-9-10-29)21-41(55)45(31)49(71)73)39(37)27-79-81(75,76)17-18-82(77,78)80-28-40-38(48-64-52(58)68-54(66-48)62-36-24-60-70(2)26-36)6-4-8-44(40)72-16-14-32-20-34(30-11-12-30)22-42(56)46(32)50(72)74/h3-8,13-16,19-26,29-30H,9-12,17-18,27-28H2,1-2H3,(H3,57,61,63,65,67)(H3,58,62,64,66,68)
InChIKeyLBDBVSCUVGFSGA-UHFFFAOYSA-N
MW1151.21 g/mol
LogP6.54
Rot. Bonds19

About bis[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] ethane-1,2-disulfonate

bis[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] ethane-1,2-disulfonate (PubChem CID 135369466) has the molecular formula C54H48F2N16O8S2 and a molecular weight of 1151.21 g/mol. Its IUPAC name is bis[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] ethane-1,2-disulfonate.

Molecular Properties

Compound Namebis[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] ethane-1,2-disulfonate
PubChem CID135369466
Molecular FormulaC54H48F2N16O8S2
Molecular Weight1151.21 g/mol
Exact Mass1150.33
IUPAC Namebis[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] ethane-1,2-disulfonate
SMILESCn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3COS(=O)(=O)CCS(=O)(=O)OCc3c(-c4nc(N)nc(Nc5cnn(C)c5)n4)cccc3-n3ccc4cc(C5CC5)cc(F)c4c3=O)n2)cn1
InChIInChI=1S/C54H48F2N16O8S2/c1-69-25-35(23-59-69)61-53-65-47(63-51(57)67-53)37-5-3-7-43(71-15-13-31-19-33(29-9-10-29)21-41(55)45(31)49(71)73)39(37)27-79-81(75,76)17-18-82(77,78)80-28-40-38(48-64-52(58)68-54(66-48)62-36-24-60-70(2)26-36)6-4-8-44(40)72-16-14-32-20-34(30-11-12-30)22-42(56)46(32)50(72)74/h3-8,13-16,19-26,29-30H,9-12,17-18,27-28H2,1-2H3,(H3,57,61,63,65,67)(H3,58,62,64,66,68)
InChIKeyLBDBVSCUVGFSGA-UHFFFAOYSA-N
XLogP6.54
TPSA319.82 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.21
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze bis[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] ethane-1,2-disulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] ethane-1,2-disulfonate?
The IUPAC name of bis[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] ethane-1,2-disulfonate (CID 135369466) is bis[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] ethane-1,2-disulfonate.
What is the SMILES notation for bis[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] ethane-1,2-disulfonate?
The canonical SMILES for bis[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] ethane-1,2-disulfonate is Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3COS(=O)(=O)CCS(=O)(=O)OCc3c(-c4nc(N)nc(Nc5cnn(C)c5)n4)cccc3-n3ccc4cc(C5CC5)cc(F)c4c3=O)n2)cn1.
What is the InChIKey of bis[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] ethane-1,2-disulfonate?
The InChIKey is LBDBVSCUVGFSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48F2N16O8S2/c1-69-25-35(23-59-69)61-53-65-47(63-51(57)67-53)37-5-3-7-43(71-15-13-31-19-33(29-9-10-29)21-41(55)45(31)49(71)73)39(37)27-79-81(75,76)17-18-82(77,78)80-28-40-38(48-64-52(58)68-54(66-48)62-36-24-60-70(2)26-36)6-4-8-44(40)72-16-14-32-20-34(30-11-12-30)22-42(56)46(32)50(72)74/h3-8,13-16,19-26,29-30H,9-12,17-18,27-28H2,1-2H3,(H3,57,61,63,65,67)(H3,58,62,64,66,68).
What are the key properties of bis[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] ethane-1,2-disulfonate?
bis[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] ethane-1,2-disulfonate has a molecular weight of 1151.21 g/mol, XLogP of 6.54, 19 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2-[4-amino-6-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]methyl] ethane-1,2-disulfonate is sourced from PubChem (CID 135369466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).