[(2R,6S)-2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]-pyridin-2-ylmethanone

C25H30N8OS — CID 174039409

About [(2R,6S)-2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]-pyridin-2-ylmethanone

[(2R,6S)-2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 174039409) has the molecular formula C25H30N8OS and a molecular weight of 490.64 g/mol. Its IUPAC name is [(2R,6S)-2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [(2R,6S)-2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]-pyridin-2-ylmethanone
• PubChem CID: 174039409
• Molecular Formula: C25H30N8OS
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.23
• IUPAC Name: [(2R,6S)-2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]-pyridin-2-ylmethanone
• SMILES: CC[C@@H]1CC(Nc2nc(Nc3cc(C)[nH]n3)c3sccc3n2)C[C@H](CC)N1C(=O)c1ccccn1
• InChI: InChI=1S/C25H30N8OS/c1-4-17-13-16(14-18(5-2)33(17)24(34)20-8-6-7-10-26-20)27-25-28-19-9-11-35-22(19)23(30-25)29-21-12-15(3)31-32-21/h6-12,16-18H,4-5,13-14H2,1-3H3,(H3,27,28,29,30,31,32)/t16?,17-,18+
• InChIKey: IQEKKLSYWJIDLO-AYHJJNSGSA-N
• XLogP: 5.14
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]-pyridin-2-ylmethanone?

The IUPAC name of [(2R,6S)-2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]-pyridin-2-ylmethanone (CID 174039409) is [(2R,6S)-2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]-pyridin-2-ylmethanone.

What is the SMILES notation for [(2R,6S)-2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]-pyridin-2-ylmethanone?

The canonical SMILES for [(2R,6S)-2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]-pyridin-2-ylmethanone is CC[C@@H]1CC(Nc2nc(Nc3cc(C)[nH]n3)c3sccc3n2)C[C@H](CC)N1C(=O)c1ccccn1.

What is the InChIKey of [(2R,6S)-2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]-pyridin-2-ylmethanone?

The InChIKey is IQEKKLSYWJIDLO-AYHJJNSGSA-N. The full InChI is InChI=1S/C25H30N8OS/c1-4-17-13-16(14-18(5-2)33(17)24(34)20-8-6-7-10-26-20)27-25-28-19-9-11-35-22(19)23(30-25)29-21-12-15(3)31-32-21/h6-12,16-18H,4-5,13-14H2,1-3H3,(H3,27,28,29,30,31,32)/t16?,17-,18+.

What are the key properties of [(2R,6S)-2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]-pyridin-2-ylmethanone?

[(2R,6S)-2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 490.64 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,6S)-2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 174039409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).