tert-butyl 5-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H34N8O3S — CID 58873833

IUPACtert-butyl 5-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc(Nc2nc(C3=CCCN(C(=O)OC(C)(C)C)C3)cn3c(-c4cnn(C)c4)cnc23)sc1C(=O)N(C)C
InChIInChI=1S/C28H34N8O3S/c1-17-11-22(40-23(17)26(37)33(5)6)32-24-25-29-13-21(19-12-30-34(7)14-19)36(25)16-20(31-24)18-9-8-10-35(15-18)27(38)39-28(2,3)4/h9,11-14,16H,8,10,15H2,1-7H3,(H,31,32)
InChIKeyNNIBDMOHJWZXIU-UHFFFAOYSA-N
MW562.70 g/mol
LogP4.97
Rot. Bonds5

About tert-butyl 5-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58873833) has the molecular formula C28H34N8O3S and a molecular weight of 562.70 g/mol. Its IUPAC name is tert-butyl 5-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID58873833
Molecular FormulaC28H34N8O3S
Molecular Weight562.70 g/mol
Exact Mass562.25
IUPAC Nametert-butyl 5-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc(Nc2nc(C3=CCCN(C(=O)OC(C)(C)C)C3)cn3c(-c4cnn(C)c4)cnc23)sc1C(=O)N(C)C
InChIInChI=1S/C28H34N8O3S/c1-17-11-22(40-23(17)26(37)33(5)6)32-24-25-29-13-21(19-12-30-34(7)14-19)36(25)16-20(31-24)18-9-8-10-35(15-18)27(38)39-28(2,3)4/h9,11-14,16H,8,10,15H2,1-7H3,(H,31,32)
InChIKeyNNIBDMOHJWZXIU-UHFFFAOYSA-N
XLogP4.97
TPSA109.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58873833) is tert-butyl 5-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cc(Nc2nc(C3=CCCN(C(=O)OC(C)(C)C)C3)cn3c(-c4cnn(C)c4)cnc23)sc1C(=O)N(C)C.
What is the InChIKey of tert-butyl 5-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NNIBDMOHJWZXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3S/c1-17-11-22(40-23(17)26(37)33(5)6)32-24-25-29-13-21(19-12-30-34(7)14-19)36(25)16-20(31-24)18-9-8-10-35(15-18)27(38)39-28(2,3)4/h9,11-14,16H,8,10,15H2,1-7H3,(H,31,32).
What are the key properties of tert-butyl 5-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 562.70 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[8-[[5-(dimethylcarbamoyl)-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58873833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).