piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-3-carboxylate

C25H25N7O2S — CID 167694511

About piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-3-carboxylate

piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-3-carboxylate (PubChem CID 167694511) has the molecular formula C25H25N7O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-3-carboxylate
• PubChem CID: 167694511
• Molecular Formula: C25H25N7O2S
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.18
• IUPAC Name: piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-3-carboxylate
• SMILES: Cc1cccc(-c2nccc(Nc3ccnc(Cc4cc(C(=O)OC5CCNCC5)cs4)n3)n2)n1
• InChI: InChI=1S/C25H25N7O2S/c1-16-3-2-4-20(29-16)24-28-12-8-22(32-24)30-21-7-11-27-23(31-21)14-19-13-17(15-35-19)25(33)34-18-5-9-26-10-6-18/h2-4,7-8,11-13,15,18,26H,5-6,9-10,14H2,1H3,(H,27,28,30,31,32)
• InChIKey: XLHQXMGGVHYDNG-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 114.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-3-carboxylate?

The IUPAC name of piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-3-carboxylate (CID 167694511) is piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-3-carboxylate.

What is the SMILES notation for piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-3-carboxylate?

The canonical SMILES for piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-3-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Cc4cc(C(=O)OC5CCNCC5)cs4)n3)n2)n1.

What is the InChIKey of piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-3-carboxylate?

The InChIKey is XLHQXMGGVHYDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2S/c1-16-3-2-4-20(29-16)24-28-12-8-22(32-24)30-21-7-11-27-23(31-21)14-19-13-17(15-35-19)25(33)34-18-5-9-26-10-6-18/h2-4,7-8,11-13,15,18,26H,5-6,9-10,14H2,1H3,(H,27,28,30,31,32).

What are the key properties of piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-3-carboxylate?

piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-3-carboxylate has a molecular weight of 487.59 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for piperidin-4-yl 5-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-3-carboxylate is sourced from PubChem (CID 167694511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).