[(2S)-piperidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate

C25H26N8O2S — CID 166035704

About [(2S)-piperidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate

[(2S)-piperidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate (PubChem CID 166035704) has the molecular formula C25H26N8O2S and a molecular weight of 502.60 g/mol. Its IUPAC name is [(2S)-piperidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-piperidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate
• PubChem CID: 166035704
• Molecular Formula: C25H26N8O2S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.19
• IUPAC Name: [(2S)-piperidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)OC[C@@H]5CCCCN5)c4)n3)n2)n1
• InChI: InChI=1S/C25H26N8O2S/c1-16-5-4-7-19(29-16)23-27-11-8-21(32-23)31-22-9-12-28-25(33-22)30-18-13-20(36-15-18)24(34)35-14-17-6-2-3-10-26-17/h4-5,7-9,11-13,15,17,26H,2-3,6,10,14H2,1H3,(H2,27,28,30,31,32,33)/t17-/m0/s1
• InChIKey: HQUBUDLQRDNBHO-KRWDZBQOSA-N
• XLogP: 4.48
• TPSA: 126.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-piperidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?

The IUPAC name of [(2S)-piperidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate (CID 166035704) is [(2S)-piperidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate.

What is the SMILES notation for [(2S)-piperidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?

The canonical SMILES for [(2S)-piperidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Nc4csc(C(=O)OC[C@@H]5CCCCN5)c4)n3)n2)n1.

What is the InChIKey of [(2S)-piperidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?

The InChIKey is HQUBUDLQRDNBHO-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26N8O2S/c1-16-5-4-7-19(29-16)23-27-11-8-21(32-23)31-22-9-12-28-25(33-22)30-18-13-20(36-15-18)24(34)35-14-17-6-2-3-10-26-17/h4-5,7-9,11-13,15,17,26H,2-3,6,10,14H2,1H3,(H2,27,28,30,31,32,33)/t17-/m0/s1.

What are the key properties of [(2S)-piperidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate?

[(2S)-piperidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate has a molecular weight of 502.60 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-piperidin-2-yl]methyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 166035704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).