bis(6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine);tris(butanedioic acid)

C58H68N18O14 — CID 133082362

IUPACbis(6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine);tris(butanedioic acid)
SMILESNc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1.Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/2C23H25N9O.3C4H6O4/c2*24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18;3*5-3(6)1-2-4(7)8/h2*1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29);3*1-2H2,(H,5,6)(H,7,8)
InChIKeySUXNLHAGYIRFJQ-UHFFFAOYSA-N
MW1241.29 g/mol
LogP3.87
Rot. Bonds19

About bis(6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine);tris(butanedioic acid)

bis(6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine);tris(butanedioic acid) (PubChem CID 133082362) has the molecular formula C58H68N18O14 and a molecular weight of 1241.29 g/mol. Its IUPAC name is bis(6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine);tris(butanedioic acid).

Molecular Properties

Compound Namebis(6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine);tris(butanedioic acid)
PubChem CID133082362
Molecular FormulaC58H68N18O14
Molecular Weight1241.29 g/mol
Exact Mass1240.52
IUPAC Namebis(6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine);tris(butanedioic acid)
SMILESNc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1.Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/2C23H25N9O.3C4H6O4/c2*24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18;3*5-3(6)1-2-4(7)8/h2*1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29);3*1-2H2,(H,5,6)(H,7,8)
InChIKeySUXNLHAGYIRFJQ-UHFFFAOYSA-N
XLogP3.87
TPSA443.26 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.29
LogP ≤ 53.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine);tris(butanedioic acid)?
The IUPAC name of bis(6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine);tris(butanedioic acid) (CID 133082362) is bis(6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine);tris(butanedioic acid).
What is the SMILES notation for bis(6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine);tris(butanedioic acid)?
The canonical SMILES for bis(6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine);tris(butanedioic acid) is Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1.Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of bis(6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine);tris(butanedioic acid)?
The InChIKey is SUXNLHAGYIRFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25N9O.3C4H6O4/c2*24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18;3*5-3(6)1-2-4(7)8/h2*1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29);3*1-2H2,(H,5,6)(H,7,8).
What are the key properties of bis(6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine);tris(butanedioic acid)?
bis(6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine);tris(butanedioic acid) has a molecular weight of 1241.29 g/mol, XLogP of 3.87, 19 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-(6-aminopyrazin-2-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine);tris(butanedioic acid) is sourced from PubChem (CID 133082362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).