2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate

C28H32N8O2S — CID 167695126

About 2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate

2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate (PubChem CID 167695126) has the molecular formula C28H32N8O2S and a molecular weight of 544.69 g/mol. Its IUPAC name is 2-[(3S,5R)-3,5-dimethylpiperazin-1-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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate
• PubChem CID: 167695126
• Molecular Formula: C28H32N8O2S
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.24
• IUPAC Name: 2-[(3S,5R)-3,5-dimethylpiperazin-1-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)OCCN5C[C@@H](C)N[C@@H](C)C5)c4)n3)n2)n1
• InChI: InChI=1S/C28H32N8O2S/c1-18-5-4-6-22(32-18)27-30-10-8-25(35-27)33-24-7-9-29-26(34-24)14-21-13-23(39-17-21)28(37)38-12-11-36-15-19(2)31-20(3)16-36/h4-10,13,17,19-20,31H,11-12,14-16H2,1-3H3,(H,29,30,33,34,35)/t19-,20+
• InChIKey: XNONZYGICWGQAI-BGYRXZFFSA-N
• XLogP: 3.87
• TPSA: 118.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3,5-dimethylpiperazin-1-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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate (CID 167695126) is 2-[(3S,5R)-3,5-dimethylpiperazin-1-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-[(3S,5R)-3,5-dimethylpiperazin-1-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-[(3S,5R)-3,5-dimethylpiperazin-1-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)OCCN5C[C@@H](C)N[C@@H](C)C5)c4)n3)n2)n1.

What is the InChIKey of 2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?

The InChIKey is XNONZYGICWGQAI-BGYRXZFFSA-N. The full InChI is InChI=1S/C28H32N8O2S/c1-18-5-4-6-22(32-18)27-30-10-8-25(35-27)33-24-7-9-29-26(34-24)14-21-13-23(39-17-21)28(37)38-12-11-36-15-19(2)31-20(3)16-36/h4-10,13,17,19-20,31H,11-12,14-16H2,1-3H3,(H,29,30,33,34,35)/t19-,20+.

What are the key properties of 2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate?

2-[(3S,5R)-3,5-dimethylpiperazin-1-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 544.69 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R)-3,5-dimethylpiperazin-1-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 167695126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).