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

C38H49N9O7 — CID 118185258

IUPACtert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[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)cc3)n2)n1
InChIInChI=1S/C38H49N9O7/c1-36(2,3)52-33(48)46(26-12-10-25(11-13-26)43-16-18-44(19-17-43)27-23-51-24-27)32-31-40-14-15-45(31)22-29(42-32)28-20-39-21-30(41-28)47(34(49)53-37(4,5)6)35(50)54-38(7,8)9/h10-15,20-22,27H,16-19,23-24H2,1-9H3
InChIKeyHCBDZGCWNOOTQR-UHFFFAOYSA-N
MW743.87 g/mol
LogP6.46
Rot. Bonds6

About tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[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-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate (PubChem CID 118185258) has the molecular formula C38H49N9O7 and a molecular weight of 743.87 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-[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-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate
PubChem CID118185258
Molecular FormulaC38H49N9O7
Molecular Weight743.87 g/mol
Exact Mass743.38
IUPAC Nametert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[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)cc3)n2)n1
InChIInChI=1S/C38H49N9O7/c1-36(2,3)52-33(48)46(26-12-10-25(11-13-26)43-16-18-44(19-17-43)27-23-51-24-27)32-31-40-14-15-45(31)22-29(42-32)28-20-39-21-30(41-28)47(34(49)53-37(4,5)6)35(50)54-38(7,8)9/h10-15,20-22,27H,16-19,23-24H2,1-9H3
InChIKeyHCBDZGCWNOOTQR-UHFFFAOYSA-N
XLogP6.46
TPSA157.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.87
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[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-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate (CID 118185258) is tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[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-[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-[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)cc3)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-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate?
The InChIKey is HCBDZGCWNOOTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N9O7/c1-36(2,3)52-33(48)46(26-12-10-25(11-13-26)43-16-18-44(19-17-43)27-23-51-24-27)32-31-40-14-15-45(31)22-29(42-32)28-20-39-21-30(41-28)47(34(49)53-37(4,5)6)35(50)54-38(7,8)9/h10-15,20-22,27H,16-19,23-24H2,1-9H3.
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-[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-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate has a molecular weight of 743.87 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 14 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-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate is sourced from PubChem (CID 118185258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).