2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate

C29H32N8O2S — CID 167649771

About 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate (PubChem CID 167649771) has the molecular formula C29H32N8O2S and a molecular weight of 556.70 g/mol. Its IUPAC name is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate
• PubChem CID: 167649771
• Molecular Formula: C29H32N8O2S
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.24
• IUPAC Name: 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Cc4csc(C(=O)OCCN5CCN6CCCC6C5)c4)n3)n2)n1
• InChI: InChI=1S/C29H32N8O2S/c1-20-4-2-6-23(32-20)28-31-10-8-26(35-28)33-25-7-9-30-27(34-25)17-21-16-24(40-19-21)29(38)39-15-14-36-12-13-37-11-3-5-22(37)18-36/h2,4,6-10,16,19,22H,3,5,11-15,17-18H2,1H3,(H,30,31,33,34,35)
• InChIKey: QKDFEQWGBZEZKP-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 109.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?

The IUPAC name of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate (CID 167649771) is 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate.

What is the SMILES notation for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?

The canonical SMILES for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Cc4csc(C(=O)OCCN5CCN6CCCC6C5)c4)n3)n2)n1.

What is the InChIKey of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?

The InChIKey is QKDFEQWGBZEZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2S/c1-20-4-2-6-23(32-20)28-31-10-8-26(35-28)33-25-7-9-30-27(34-25)17-21-16-24(40-19-21)29(38)39-15-14-36-12-13-37-11-3-5-22(37)18-36/h2,4,6-10,16,19,22H,3,5,11-15,17-18H2,1H3,(H,30,31,33,34,35).

What are the key properties of 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate has a molecular weight of 556.70 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 167649771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).