5-[[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-fluoro-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide

C27H33FN6O2S — CID 130203468

About 5-[[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-fluoro-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide

5-[[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-fluoro-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide (PubChem CID 130203468) has the molecular formula C27H33FN6O2S and a molecular weight of 524.67 g/mol. Its IUPAC name is 5-[[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-fluoro-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-fluoro-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide
• PubChem CID: 130203468
• Molecular Formula: C27H33FN6O2S
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.24
• IUPAC Name: 5-[[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-fluoro-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide
• SMILES: CN(C)C(=O)c1sc2cnc(Nc3ncc(N4CCN5CCOCC5C4)cc3F)cc2c1C1CCCC1
• InChI: InChI=1S/C27H33FN6O2S/c1-32(2)27(35)25-24(17-5-3-4-6-17)20-12-23(29-14-22(20)37-25)31-26-21(28)11-18(13-30-26)34-8-7-33-9-10-36-16-19(33)15-34/h11-14,17,19H,3-10,15-16H2,1-2H3,(H,29,30,31)
• InChIKey: MEQGMDKFIDAIAB-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-fluoro-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide?

The IUPAC name of 5-[[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-fluoro-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide (CID 130203468) is 5-[[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-fluoro-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for 5-[[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-fluoro-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for 5-[[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-fluoro-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide is CN(C)C(=O)c1sc2cnc(Nc3ncc(N4CCN5CCOCC5C4)cc3F)cc2c1C1CCCC1.

What is the InChIKey of 5-[[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-fluoro-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide?

The InChIKey is MEQGMDKFIDAIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2S/c1-32(2)27(35)25-24(17-5-3-4-6-17)20-12-23(29-14-22(20)37-25)31-26-21(28)11-18(13-30-26)34-8-7-33-9-10-36-16-19(33)15-34/h11-14,17,19H,3-10,15-16H2,1-2H3,(H,29,30,31).

What are the key properties of 5-[[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-fluoro-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide?

5-[[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-fluoro-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-3-fluoro-2-pyridinyl]amino]-3-cyclopentyl-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 130203468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).