tert-butyl 4-[2-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate

C31H37N7O4 — CID 162384165

IUPACtert-butyl 4-[2-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(NC(=O)CN5CCN(C(=O)OC(C)(C)C)CC5)c(C)c4)nccn23)cc1
InChIInChI=1S/C31H37N7O4/c1-21-18-23(34-28-29-33-19-26(38(29)13-12-32-28)22-6-9-24(41-5)10-7-22)8-11-25(21)35-27(39)20-36-14-16-37(17-15-36)30(40)42-31(2,3)4/h6-13,18-19H,14-17,20H2,1-5H3,(H,32,34)(H,35,39)
InChIKeyMLXRQIUSBAMEFM-UHFFFAOYSA-N
MW571.68 g/mol
LogP4.95
Rot. Bonds7

About tert-butyl 4-[2-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 162384165) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID162384165
Molecular FormulaC31H37N7O4
Molecular Weight571.68 g/mol
Exact Mass571.29
IUPAC Nametert-butyl 4-[2-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCOc1ccc(-c2cnc3c(Nc4ccc(NC(=O)CN5CCN(C(=O)OC(C)(C)C)CC5)c(C)c4)nccn23)cc1
InChIInChI=1S/C31H37N7O4/c1-21-18-23(34-28-29-33-19-26(38(29)13-12-32-28)22-6-9-24(41-5)10-7-22)8-11-25(21)35-27(39)20-36-14-16-37(17-15-36)30(40)42-31(2,3)4/h6-13,18-19H,14-17,20H2,1-5H3,(H,32,34)(H,35,39)
InChIKeyMLXRQIUSBAMEFM-UHFFFAOYSA-N
XLogP4.95
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[1-[2-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]pyrrolidin-3-yl]carbamate
CID 162383943
[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 154943656
tert-butyl N-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methyl]carbamate
CID 150914196
N-(1,3-dihydroxypropan-2-yl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
CID 154943189
N-[4-[[3-(2-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]acetamide
CID 162384056
2-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 151893338
5-[[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]pentylcarbamic acid
CID 175843584
3-[[1-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperidin-4-yl]methylamino]propanenitrile
CID 154943418
4-N-[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]-1-N-methylbenzene-1,4-diamine
CID 166890004
tert-butyl 4-[2-methyl-4-[[3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazine-1-carboxylate
CID 162384320
4-[4-[4-[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]piperazine-1-carbonyl]benzoic acid
CID 150447252
N-(2,2-diethoxyethyl)-4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-N,2-dimethylbenzamide;4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoic acid
CID 154944006

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate (CID 162384165) is tert-butyl 4-[2-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate is COc1ccc(-c2cnc3c(Nc4ccc(NC(=O)CN5CCN(C(=O)OC(C)(C)C)CC5)c(C)c4)nccn23)cc1.
What is the InChIKey of tert-butyl 4-[2-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is MLXRQIUSBAMEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O4/c1-21-18-23(34-28-29-33-19-26(38(29)13-12-32-28)22-6-9-24(41-5)10-7-22)8-11-25(21)35-27(39)20-36-14-16-37(17-15-36)30(40)42-31(2,3)4/h6-13,18-19H,14-17,20H2,1-5H3,(H,32,34)(H,35,39).
What are the key properties of tert-butyl 4-[2-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 571.68 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[[3-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylanilino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 162384165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).