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

C28H36N8O2S — CID 143460595

About tert-butyl 5-[8-[[5-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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 143460595) has the molecular formula C28H36N8O2S and a molecular weight of 548.72 g/mol. Its IUPAC name is tert-butyl 5-[8-[[5-[(dimethylamino)methyl]-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 Name: tert-butyl 5-[8-[[5-[(dimethylamino)methyl]-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: 143460595
• Molecular Formula: C28H36N8O2S
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.27
• IUPAC Name: tert-butyl 5-[8-[[5-[(dimethylamino)methyl]-4-methylthiophen-2-yl]amino]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cc1cc(Nc2nc(C3=CCCN(C(=O)OC(C)(C)C)C3)cn3c(-c4cnn(C)c4)cnc23)sc1CN(C)C
• InChI: InChI=1S/C28H36N8O2S/c1-18-11-24(39-23(18)17-33(5)6)32-25-26-29-13-22(20-12-30-34(7)14-20)36(26)16-21(31-25)19-9-8-10-35(15-19)27(37)38-28(2,3)4/h9,11-14,16H,8,10,15,17H2,1-7H3,(H,31,32)
• InChIKey: QPPDRKLOTJJELN-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 92.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[8-[[5-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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 143460595) is tert-butyl 5-[8-[[5-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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)sc1CN(C)C.

What is the InChIKey of tert-butyl 5-[8-[[5-[(dimethylamino)methyl]-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 QPPDRKLOTJJELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2S/c1-18-11-24(39-23(18)17-33(5)6)32-25-26-29-13-22(20-12-30-34(7)14-20)36(26)16-21(31-25)19-9-8-10-35(15-19)27(37)38-28(2,3)4/h9,11-14,16H,8,10,15,17H2,1-7H3,(H,31,32).

What are the key properties of tert-butyl 5-[8-[[5-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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 548.72 g/mol, XLogP of 5.33, 6 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-[(dimethylamino)methyl]-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 143460595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).