tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate

C41H54ClN9O8 — CID 118185268

IUPACtert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate
SMILESCCCOc1cc(N(C(=O)OC(C)(C)C)c2nc(-c3cnc(Cl)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)cn3ccnc23)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C41H54ClN9O8/c1-11-20-56-31-21-26(12-13-30(31)48-18-16-47(17-19-48)27-24-55-25-27)50(36(52)57-39(2,3)4)35-34-43-14-15-49(34)23-29(46-35)28-22-44-32(42)33(45-28)51(37(53)58-40(5,6)7)38(54)59-41(8,9)10/h12-15,21-23,27H,11,16-20,24-25H2,1-10H3
InChIKeyYLRSLONLMXXJSI-UHFFFAOYSA-N
MW836.39 g/mol
LogP7.90
Rot. Bonds9

About tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate

tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate (PubChem CID 118185268) has the molecular formula C41H54ClN9O8 and a molecular weight of 836.39 g/mol. Its IUPAC name is tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate
PubChem CID118185268
Molecular FormulaC41H54ClN9O8
Molecular Weight836.39 g/mol
Exact Mass835.38
IUPAC Nametert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate
SMILESCCCOc1cc(N(C(=O)OC(C)(C)C)c2nc(-c3cnc(Cl)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)cn3ccnc23)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C41H54ClN9O8/c1-11-20-56-31-21-26(12-13-30(31)48-18-16-47(17-19-48)27-24-55-25-27)50(36(52)57-39(2,3)4)35-34-43-14-15-49(34)23-29(46-35)28-22-44-32(42)33(45-28)51(37(53)58-40(5,6)7)38(54)59-41(8,9)10/h12-15,21-23,27H,11,16-20,24-25H2,1-10H3
InChIKeyYLRSLONLMXXJSI-UHFFFAOYSA-N
XLogP7.90
TPSA166.29 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.39
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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]-5-chloropyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate (CID 118185268) is tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate is CCCOc1cc(N(C(=O)OC(C)(C)C)c2nc(-c3cnc(Cl)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)cn3ccnc23)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate?
The InChIKey is YLRSLONLMXXJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54ClN9O8/c1-11-20-56-31-21-26(12-13-30(31)48-18-16-47(17-19-48)27-24-55-25-27)50(36(52)57-39(2,3)4)35-34-43-14-15-49(34)23-29(46-35)28-22-44-32(42)33(45-28)51(37(53)58-40(5,6)7)38(54)59-41(8,9)10/h12-15,21-23,27H,11,16-20,24-25H2,1-10H3.
What are the key properties of tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate?
tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate has a molecular weight of 836.39 g/mol, XLogP of 7.90, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-chloropyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate is sourced from PubChem (CID 118185268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).