benzyl N-[2-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate

C28H30N8O3S — CID 58873839

IUPACbenzyl N-[2-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
SMILESCc1cc(Nc2nc(CCNC(=O)OCc3ccccc3)cn3c(-c4cnn(C)c4)cnc23)sc1C(=O)N(C)C
InChIInChI=1S/C28H30N8O3S/c1-18-12-23(40-24(18)27(37)34(2)3)33-25-26-30-14-22(20-13-31-35(4)15-20)36(26)16-21(32-25)10-11-29-28(38)39-17-19-8-6-5-7-9-19/h5-9,12-16H,10-11,17H2,1-4H3,(H,29,38)(H,32,33)
InChIKeyYQNKTPFTEDYMTJ-UHFFFAOYSA-N
MW558.67 g/mol
LogP4.41
Rot. Bonds9

About benzyl N-[2-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate

benzyl N-[2-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate (PubChem CID 58873839) has the molecular formula C28H30N8O3S and a molecular weight of 558.67 g/mol. Its IUPAC name is benzyl N-[2-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
PubChem CID58873839
Molecular FormulaC28H30N8O3S
Molecular Weight558.67 g/mol
Exact Mass558.22
IUPAC Namebenzyl N-[2-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
SMILESCc1cc(Nc2nc(CCNC(=O)OCc3ccccc3)cn3c(-c4cnn(C)c4)cnc23)sc1C(=O)N(C)C
InChIInChI=1S/C28H30N8O3S/c1-18-12-23(40-24(18)27(37)34(2)3)33-25-26-30-14-22(20-13-31-35(4)15-20)36(26)16-21(32-25)10-11-29-28(38)39-17-19-8-6-5-7-9-19/h5-9,12-16H,10-11,17H2,1-4H3,(H,29,38)(H,32,33)
InChIKeyYQNKTPFTEDYMTJ-UHFFFAOYSA-N
XLogP4.41
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[2-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate with MolForge

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Related Compounds

Methyl 3-[4-[[6-(methylamino)-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]triazol-1-yl]thiophene-2-carboxylate
CID 145978300
N-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
CID 134607111
N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
CID 135129183
N,N-dimethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
CID 135129241
N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
CID 135129316
ethyl 5-((2-((1-methyl-1H-pyrazol-4-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl)thiophene-2-carboxylate
CID 155280512
(2,3-difluorophenyl)methyl N-[2-[4-[6-methyl-8-[[3-(piperidin-1-ylmethyl)-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]ethyl]carbamate
CID 59503494
5-[1-[(4-fluorooxan-4-yl)methyl]pyrazol-4-yl]-N-(imidazo[1,2-a]pyridin-7-ylmethyl)thiophene-2-carboxamide
CID 89895895
N-[5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]methyl]triazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
CID 170733871
Methyl 2-[[4-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19402476
Ethyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19484971
Methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19484999

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate (CID 58873839) is benzyl N-[2-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate is Cc1cc(Nc2nc(CCNC(=O)OCc3ccccc3)cn3c(-c4cnn(C)c4)cnc23)sc1C(=O)N(C)C.
What is the InChIKey of benzyl N-[2-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
The InChIKey is YQNKTPFTEDYMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3S/c1-18-12-23(40-24(18)27(37)34(2)3)33-25-26-30-14-22(20-13-31-35(4)15-20)36(26)16-21(32-25)10-11-29-28(38)39-17-19-8-6-5-7-9-19/h5-9,12-16H,10-11,17H2,1-4H3,(H,29,38)(H,32,33).
What are the key properties of benzyl N-[2-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
benzyl N-[2-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate has a molecular weight of 558.67 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate is sourced from PubChem (CID 58873839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).