2-[(3S)-3-aminopiperidin-1-yl]ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate

C27H30N8O2S — CID 167542658

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

2-[(3S)-3-aminopiperidin-1-yl]ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate (PubChem CID 167542658) has the molecular formula C27H30N8O2S and a molecular weight of 530.66 g/mol. Its IUPAC name is 2-[(3S)-3-aminopiperidin-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)-3-aminopiperidin-1-yl]ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate
• PubChem CID: 167542658
• Molecular Formula: C27H30N8O2S
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.22
• IUPAC Name: 2-[(3S)-3-aminopiperidin-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)OCCN5CCC[C@H](N)C5)c4)n3)n2)n1
• InChI: InChI=1S/C27H30N8O2S/c1-18-4-2-6-21(31-18)26-30-10-8-24(34-26)32-23-7-9-29-25(33-23)15-19-14-22(38-17-19)27(36)37-13-12-35-11-3-5-20(28)16-35/h2,4,6-10,14,17,20H,3,5,11-13,15-16,28H2,1H3,(H,29,30,32,33,34)/t20-/m0/s1
• InChIKey: BJVJALJFNHJLKH-FQEVSTJZSA-N
• XLogP: 3.61
• TPSA: 132.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-aminopiperidin-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)-3-aminopiperidin-1-yl]ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]methyl]thiophene-2-carboxylate (CID 167542658) is 2-[(3S)-3-aminopiperidin-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)-3-aminopiperidin-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)-3-aminopiperidin-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)OCCN5CCC[C@H](N)C5)c4)n3)n2)n1.

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

The InChIKey is BJVJALJFNHJLKH-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30N8O2S/c1-18-4-2-6-21(31-18)26-30-10-8-24(34-26)32-23-7-9-29-25(33-23)15-19-14-22(38-17-19)27(36)37-13-12-35-11-3-5-20(28)16-35/h2,4,6-10,14,17,20H,3,5,11-13,15-16,28H2,1H3,(H,29,30,32,33,34)/t20-/m0/s1.

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

2-[(3S)-3-aminopiperidin-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 530.66 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-aminopiperidin-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 167542658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).