tert-butyl N-[3-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-2-phenylpropyl]carbamate

C29H36N8O2 — CID 160959388

IUPACtert-butyl N-[3-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-2-phenylpropyl]carbamate
SMILESCN1CCN(c2nccn3c(-c4ccnc(CC(CNC(=O)OC(C)(C)C)c5ccccc5)n4)cnc23)CC1
InChIInChI=1S/C29H36N8O2/c1-29(2,3)39-28(38)33-19-22(21-8-6-5-7-9-21)18-25-30-11-10-23(34-25)24-20-32-27-26(31-12-13-37(24)27)36-16-14-35(4)15-17-36/h5-13,20,22H,14-19H2,1-4H3,(H,33,38)
InChIKeySWUVVCHSQADIAX-UHFFFAOYSA-N
MW528.66 g/mol
LogP3.79
Rot. Bonds7

About tert-butyl N-[3-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-2-phenylpropyl]carbamate

tert-butyl N-[3-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-2-phenylpropyl]carbamate (PubChem CID 160959388) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-2-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-2-phenylpropyl]carbamate
PubChem CID160959388
Molecular FormulaC29H36N8O2
Molecular Weight528.66 g/mol
Exact Mass528.30
IUPAC Nametert-butyl N-[3-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-2-phenylpropyl]carbamate
SMILESCN1CCN(c2nccn3c(-c4ccnc(CC(CNC(=O)OC(C)(C)C)c5ccccc5)n4)cnc23)CC1
InChIInChI=1S/C29H36N8O2/c1-29(2,3)39-28(38)33-19-22(21-8-6-5-7-9-21)18-25-30-11-10-23(34-25)24-20-32-27-26(31-12-13-37(24)27)36-16-14-35(4)15-17-36/h5-13,20,22H,14-19H2,1-4H3,(H,33,38)
InChIKeySWUVVCHSQADIAX-UHFFFAOYSA-N
XLogP3.79
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(2R)-2-phenyl-2-pyridazin-4-ylethyl]carbamate
CID 129409429
tert-butyl 4-(3-methylimidazo[1,2-a]pyrazin-8-yl)piperazine-1-carboxylate
CID 10313750
tert-butyl N-[(4-pyridin-2-ylpyrimidin-2-yl)methyl]carbamate
CID 66523268
tert-butyl N-[[2-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]carbamate
CID 176904972
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
tert-butyl N-[(2S,4R)-4-hydroxy-2-phenylpentyl]carbamate
CID 97086612
tert-butyl N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 70695733
8-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155862026
tert-butyl N-[2-[6-(4-imidazo[1,2-a]pyridin-5-ylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamate
CID 139410980
8-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155848563
methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate
CID 18536303

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-2-phenylpropyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[3-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-2-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-2-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-2-phenylpropyl]carbamate is CN1CCN(c2nccn3c(-c4ccnc(CC(CNC(=O)OC(C)(C)C)c5ccccc5)n4)cnc23)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-2-phenylpropyl]carbamate?
The InChIKey is SWUVVCHSQADIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-29(2,3)39-28(38)33-19-22(21-8-6-5-7-9-21)18-25-30-11-10-23(34-25)24-20-32-27-26(31-12-13-37(24)27)36-16-14-35(4)15-17-36/h5-13,20,22H,14-19H2,1-4H3,(H,33,38).
What are the key properties of tert-butyl N-[3-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-2-phenylpropyl]carbamate?
tert-butyl N-[3-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-2-phenylpropyl]carbamate has a molecular weight of 528.66 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[8-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-2-yl]-2-phenylpropyl]carbamate is sourced from PubChem (CID 160959388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).