tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate

C45H61N9O10 — CID 118187923

IUPACtert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cncc(-c2cn3ccnc3c(N(C(=O)OC(C)(C)C)c3ccc(N4CCN(C5COC5)CC4)c(OCCOC4CCCCO4)c3)n2)n1
InChIInChI=1S/C45H61N9O10/c1-43(2,3)62-40(55)53(30-13-14-34(51-19-17-50(18-20-51)31-28-58-29-31)35(24-30)59-22-23-61-37-12-10-11-21-60-37)39-38-47-15-16-52(38)27-33(49-39)32-25-46-26-36(48-32)54(41(56)63-44(4,5)6)42(57)64-45(7,8)9/h13-16,24-27,31,37H,10-12,17-23,28-29H2,1-9H3
InChIKeySTACUTRQBRDNCX-UHFFFAOYSA-N
MW888.04 g/mol
LogP7.38
Rot. Bonds11

About tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate

tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate (PubChem CID 118187923) has the molecular formula C45H61N9O10 and a molecular weight of 888.04 g/mol. Its IUPAC name is tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate
PubChem CID118187923
Molecular FormulaC45H61N9O10
Molecular Weight888.04 g/mol
Exact Mass887.45
IUPAC Nametert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cncc(-c2cn3ccnc3c(N(C(=O)OC(C)(C)C)c3ccc(N4CCN(C5COC5)CC4)c(OCCOC4CCCCO4)c3)n2)n1
InChIInChI=1S/C45H61N9O10/c1-43(2,3)62-40(55)53(30-13-14-34(51-19-17-50(18-20-51)31-28-58-29-31)35(24-30)59-22-23-61-37-12-10-11-21-60-37)39-38-47-15-16-52(38)27-33(49-39)32-25-46-26-36(48-32)54(41(56)63-44(4,5)6)42(57)64-45(7,8)9/h13-16,24-27,31,37H,10-12,17-23,28-29H2,1-9H3
InChIKeySTACUTRQBRDNCX-UHFFFAOYSA-N
XLogP7.38
TPSA184.75 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.04
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate (CID 118187923) is tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cncc(-c2cn3ccnc3c(N(C(=O)OC(C)(C)C)c3ccc(N4CCN(C5COC5)CC4)c(OCCOC4CCCCO4)c3)n2)n1.
What is the InChIKey of tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate?
The InChIKey is STACUTRQBRDNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61N9O10/c1-43(2,3)62-40(55)53(30-13-14-34(51-19-17-50(18-20-51)31-28-58-29-31)35(24-30)59-22-23-61-37-12-10-11-21-60-37)39-38-47-15-16-52(38)27-33(49-39)32-25-46-26-36(48-32)54(41(56)63-44(4,5)6)42(57)64-45(7,8)9/h13-16,24-27,31,37H,10-12,17-23,28-29H2,1-9H3.
What are the key properties of tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate?
tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate has a molecular weight of 888.04 g/mol, XLogP of 7.38, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate is sourced from PubChem (CID 118187923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).