tert-butyl N-[2-[2-[[4-[8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate

C34H45N9O4 — CID 123425162

IUPACtert-butyl N-[2-[2-[[4-[8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1CCNc1nccc(-c2cnc3c(NC4CCC(NC(=O)OC(C)(C)C)CC4)nccn23)n1
InChIInChI=1S/C34H45N9O4/c1-33(2,3)46-31(44)40-24-13-11-23(12-14-24)39-28-29-38-21-27(43(29)20-19-35-28)26-16-18-37-30(41-26)36-17-15-22-9-7-8-10-25(22)42-32(45)47-34(4,5)6/h7-10,16,18-21,23-24H,11-15,17H2,1-6H3,(H,35,39)(H,40,44)(H,42,45)(H,36,37,41)
InChIKeyJWOSVEVAXWFDQT-UHFFFAOYSA-N
MW643.79 g/mol
LogP6.44
Rot. Bonds9

About tert-butyl N-[2-[2-[[4-[8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate

tert-butyl N-[2-[2-[[4-[8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate (PubChem CID 123425162) has the molecular formula C34H45N9O4 and a molecular weight of 643.79 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[4-[8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[4-[8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate
PubChem CID123425162
Molecular FormulaC34H45N9O4
Molecular Weight643.79 g/mol
Exact Mass643.36
IUPAC Nametert-butyl N-[2-[2-[[4-[8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1CCNc1nccc(-c2cnc3c(NC4CCC(NC(=O)OC(C)(C)C)CC4)nccn23)n1
InChIInChI=1S/C34H45N9O4/c1-33(2,3)46-31(44)40-24-13-11-23(12-14-24)39-28-29-38-21-27(43(29)20-19-35-28)26-16-18-37-30(41-26)36-17-15-22-9-7-8-10-25(22)42-32(45)47-34(4,5)6/h7-10,16,18-21,23-24H,11-15,17H2,1-6H3,(H,35,39)(H,40,44)(H,42,45)(H,36,37,41)
InChIKeyJWOSVEVAXWFDQT-UHFFFAOYSA-N
XLogP6.44
TPSA156.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 56.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[2-[2-[[4-[8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 42632601
N-cyclohexyl-3-(2-methylsulfinylpyrimidin-4-yl)imidazo[1,2-a]pyrazin-8-amine
CID 123860861
4-N-[3-[6-(benzylamino)-2-pyridinyl]imidazo[1,2-a]pyrazin-8-yl]cyclohexane-1,4-diamine
CID 66546328
tert-butyl N-[4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]oxycyclohexyl]carbamate
CID 126674823
tert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 140752162
tert-butyl N-[4-(2-hydroxyanilino)cyclohexyl]carbamate
CID 90064993
tert-butyl N-[4-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 140912524
tert-butyl N-[[2-(cyclopropylamino)phenyl]methyl]carbamate
CID 107247266
tert-butyl N-[3-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-2-phenylpropyl]carbamate
CID 160959388
tert-butyl N-[2-(cycloheptylamino)phenyl]carbamate
CID 107240278
tert-butyl N-[3-(3-chlorophenyl)-3-[[4-[8-(4-propylpiperidin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]propyl]carbamate
CID 163423551
tert-butyl N-[4-[(4-methyl-3-pyridinyl)amino]cyclohexyl]carbamate
CID 103715526

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[4-[8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[4-[8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate (CID 123425162) is tert-butyl N-[2-[2-[[4-[8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[4-[8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[4-[8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1CCNc1nccc(-c2cnc3c(NC4CCC(NC(=O)OC(C)(C)C)CC4)nccn23)n1.
What is the InChIKey of tert-butyl N-[2-[2-[[4-[8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate?
The InChIKey is JWOSVEVAXWFDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N9O4/c1-33(2,3)46-31(44)40-24-13-11-23(12-14-24)39-28-29-38-21-27(43(29)20-19-35-28)26-16-18-37-30(41-26)36-17-15-22-9-7-8-10-25(22)42-32(45)47-34(4,5)6/h7-10,16,18-21,23-24H,11-15,17H2,1-6H3,(H,35,39)(H,40,44)(H,42,45)(H,36,37,41).
What are the key properties of tert-butyl N-[2-[2-[[4-[8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate?
tert-butyl N-[2-[2-[[4-[8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate has a molecular weight of 643.79 g/mol, XLogP of 6.44, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[4-[8-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]carbamate is sourced from PubChem (CID 123425162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).