tert-butyl N-[6-(6-aminopyrazin-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

C35H45N9O6 — CID 122646900

IUPACtert-butyl N-[6-(6-aminopyrazin-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(c1ccc(N2CCN(C3COC3)CC2)c(OCCOC2CCCCO2)c1)c1nc(-c2cncc(N)n2)cn2ccnc12
InChIInChI=1S/C35H45N9O6/c1-35(2,3)50-34(45)44(33-32-38-9-10-43(32)21-27(40-33)26-19-37-20-30(36)39-26)24-7-8-28(42-13-11-41(12-14-42)25-22-46-23-25)29(18-24)47-16-17-49-31-6-4-5-15-48-31/h7-10,18-21,25,31H,4-6,11-17,22-23H2,1-3H3,(H2,36,39)
InChIKeyXMIIBEKONKDQME-UHFFFAOYSA-N
MW687.80 g/mol
LogP4.28
Rot. Bonds10

About tert-butyl N-[6-(6-aminopyrazin-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-aminopyrazin-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 122646900) has the molecular formula C35H45N9O6 and a molecular weight of 687.80 g/mol. Its IUPAC name is tert-butyl N-[6-(6-aminopyrazin-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-aminopyrazin-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 CID122646900
Molecular FormulaC35H45N9O6
Molecular Weight687.80 g/mol
Exact Mass687.35
IUPAC Nametert-butyl N-[6-(6-aminopyrazin-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(c1ccc(N2CCN(C3COC3)CC2)c(OCCOC2CCCCO2)c1)c1nc(-c2cncc(N)n2)cn2ccnc12
InChIInChI=1S/C35H45N9O6/c1-35(2,3)50-34(45)44(33-32-38-9-10-43(32)21-27(40-33)26-19-37-20-30(36)39-26)24-7-8-28(42-13-11-41(12-14-42)25-22-46-23-25)29(18-24)47-16-17-49-31-6-4-5-15-48-31/h7-10,18-21,25,31H,4-6,11-17,22-23H2,1-3H3,(H2,36,39)
InChIKeyXMIIBEKONKDQME-UHFFFAOYSA-N
XLogP4.28
TPSA154.93 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.80
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-aminopyrazin-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-aminopyrazin-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 122646900) is tert-butyl N-[6-(6-aminopyrazin-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-aminopyrazin-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-aminopyrazin-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(c1ccc(N2CCN(C3COC3)CC2)c(OCCOC2CCCCO2)c1)c1nc(-c2cncc(N)n2)cn2ccnc12.
What is the InChIKey of tert-butyl N-[6-(6-aminopyrazin-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 XMIIBEKONKDQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N9O6/c1-35(2,3)50-34(45)44(33-32-38-9-10-43(32)21-27(40-33)26-19-37-20-30(36)39-26)24-7-8-28(42-13-11-41(12-14-42)25-22-46-23-25)29(18-24)47-16-17-49-31-6-4-5-15-48-31/h7-10,18-21,25,31H,4-6,11-17,22-23H2,1-3H3,(H2,36,39).
What are the key properties of tert-butyl N-[6-(6-aminopyrazin-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-aminopyrazin-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 687.80 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(6-aminopyrazin-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 122646900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).