bis(6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methanesulfonic acid;hydrate

C50H60N14O15S4 — CID 123133449

IUPACbis(6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methanesulfonic acid;hydrate
SMILESCS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.O.c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1.c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIInChI=1S/2C23H21N7O.4CH4O3S.H2O/c2*1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29;4*1-5(2,3)4;/h2*1-8,13-15H,9-12H2,(H,25,28)(H,26,27);4*1H3,(H,2,3,4);1H2
InChIKeyZWWMUTXYOBTAPV-UHFFFAOYSA-N
MW1225.38 g/mol
LogP4.90
Rot. Bonds8

About bis(6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methanesulfonic acid;hydrate

bis(6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methanesulfonic acid;hydrate (PubChem CID 123133449) has the molecular formula C50H60N14O15S4 and a molecular weight of 1225.38 g/mol. Its IUPAC name is bis(6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methanesulfonic acid;hydrate.

Molecular Properties

Compound Namebis(6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methanesulfonic acid;hydrate
PubChem CID123133449
Molecular FormulaC50H60N14O15S4
Molecular Weight1225.38 g/mol
Exact Mass1224.32
IUPAC Namebis(6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methanesulfonic acid;hydrate
SMILESCS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.O.c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1.c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIInChI=1S/2C23H21N7O.4CH4O3S.H2O/c2*1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29;4*1-5(2,3)4;/h2*1-8,13-15H,9-12H2,(H,25,28)(H,26,27);4*1H3,(H,2,3,4);1H2
InChIKeyZWWMUTXYOBTAPV-UHFFFAOYSA-N
XLogP4.90
TPSA415.72 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.38
LogP ≤ 54.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methanesulfonic acid;hydrate?
The IUPAC name of bis(6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methanesulfonic acid;hydrate (CID 123133449) is bis(6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methanesulfonic acid;hydrate.
What is the SMILES notation for bis(6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methanesulfonic acid;hydrate?
The canonical SMILES for bis(6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methanesulfonic acid;hydrate is CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.O.c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1.c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1.
What is the InChIKey of bis(6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methanesulfonic acid;hydrate?
The InChIKey is ZWWMUTXYOBTAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21N7O.4CH4O3S.H2O/c2*1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29;4*1-5(2,3)4;/h2*1-8,13-15H,9-12H2,(H,25,28)(H,26,27);4*1H3,(H,2,3,4);1H2.
What are the key properties of bis(6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methanesulfonic acid;hydrate?
bis(6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methanesulfonic acid;hydrate has a molecular weight of 1225.38 g/mol, XLogP of 4.90, 8 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine);methanesulfonic acid;hydrate is sourced from PubChem (CID 123133449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).