tert-butyl N-(6-bromoimidazo[1,2-a]pyrazin-8-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-(2-piperazin-2-yloxyethoxy)phenyl]carbamate

C30H41BrN8O5 — CID 131746330

IUPACtert-butyl N-(6-bromoimidazo[1,2-a]pyrazin-8-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-(2-piperazin-2-yloxyethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(N2CCN(C3COC3)CC2)c(OCCOC2CNCCN2)c1)c1nc(Br)cn2ccnc12
InChIInChI=1S/C30H41BrN8O5/c1-30(2,3)44-29(40)39(28-27-34-8-9-38(27)18-25(31)35-28)21-4-5-23(37-12-10-36(11-13-37)22-19-41-20-22)24(16-21)42-14-15-43-26-17-32-6-7-33-26/h4-5,8-9,16,18,22,26,32-33H,6-7,10-15,17,19-20H2,1-3H3
InChIKeyNRHFBCVCXXBANZ-UHFFFAOYSA-N
MW673.61 g/mol
LogP3.00
Rot. Bonds9

About tert-butyl N-(6-bromoimidazo[1,2-a]pyrazin-8-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-(2-piperazin-2-yloxyethoxy)phenyl]carbamate

tert-butyl N-(6-bromoimidazo[1,2-a]pyrazin-8-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-(2-piperazin-2-yloxyethoxy)phenyl]carbamate (PubChem CID 131746330) has the molecular formula C30H41BrN8O5 and a molecular weight of 673.61 g/mol. Its IUPAC name is tert-butyl N-(6-bromoimidazo[1,2-a]pyrazin-8-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-(2-piperazin-2-yloxyethoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-bromoimidazo[1,2-a]pyrazin-8-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-(2-piperazin-2-yloxyethoxy)phenyl]carbamate
PubChem CID131746330
Molecular FormulaC30H41BrN8O5
Molecular Weight673.61 g/mol
Exact Mass672.24
IUPAC Nametert-butyl N-(6-bromoimidazo[1,2-a]pyrazin-8-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-(2-piperazin-2-yloxyethoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc(N2CCN(C3COC3)CC2)c(OCCOC2CNCCN2)c1)c1nc(Br)cn2ccnc12
InChIInChI=1S/C30H41BrN8O5/c1-30(2,3)44-29(40)39(28-27-34-8-9-38(27)18-25(31)35-28)21-4-5-23(37-12-10-36(11-13-37)22-19-41-20-22)24(16-21)42-14-15-43-26-17-32-6-7-33-26/h4-5,8-9,16,18,22,26,32-33H,6-7,10-15,17,19-20H2,1-3H3
InChIKeyNRHFBCVCXXBANZ-UHFFFAOYSA-N
XLogP3.00
TPSA117.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.61
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-bromoimidazo[1,2-a]pyrazin-8-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-(2-piperazin-2-yloxyethoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-(6-bromoimidazo[1,2-a]pyrazin-8-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-(2-piperazin-2-yloxyethoxy)phenyl]carbamate (CID 131746330) is tert-butyl N-(6-bromoimidazo[1,2-a]pyrazin-8-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-(2-piperazin-2-yloxyethoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-(6-bromoimidazo[1,2-a]pyrazin-8-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-(2-piperazin-2-yloxyethoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-(6-bromoimidazo[1,2-a]pyrazin-8-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-(2-piperazin-2-yloxyethoxy)phenyl]carbamate is CC(C)(C)OC(=O)N(c1ccc(N2CCN(C3COC3)CC2)c(OCCOC2CNCCN2)c1)c1nc(Br)cn2ccnc12.
What is the InChIKey of tert-butyl N-(6-bromoimidazo[1,2-a]pyrazin-8-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-(2-piperazin-2-yloxyethoxy)phenyl]carbamate?
The InChIKey is NRHFBCVCXXBANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41BrN8O5/c1-30(2,3)44-29(40)39(28-27-34-8-9-38(27)18-25(31)35-28)21-4-5-23(37-12-10-36(11-13-37)22-19-41-20-22)24(16-21)42-14-15-43-26-17-32-6-7-33-26/h4-5,8-9,16,18,22,26,32-33H,6-7,10-15,17,19-20H2,1-3H3.
What are the key properties of tert-butyl N-(6-bromoimidazo[1,2-a]pyrazin-8-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-(2-piperazin-2-yloxyethoxy)phenyl]carbamate?
tert-butyl N-(6-bromoimidazo[1,2-a]pyrazin-8-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-(2-piperazin-2-yloxyethoxy)phenyl]carbamate has a molecular weight of 673.61 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-bromoimidazo[1,2-a]pyrazin-8-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-(2-piperazin-2-yloxyethoxy)phenyl]carbamate is sourced from PubChem (CID 131746330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).