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

C26H29N9O2S — CID 166035493

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

2-[(3S)-3-aminopiperidin-1-yl]ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate (PubChem CID 166035493) has the molecular formula C26H29N9O2S and a molecular weight of 531.65 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]amino]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]amino]thiophene-2-carboxylate
• PubChem CID: 166035493
• Molecular Formula: C26H29N9O2S
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.22
• IUPAC Name: 2-[(3S)-3-aminopiperidin-1-yl]ethyl 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)OCCN5CCC[C@H](N)C5)c4)n3)n2)n1
• InChI: InChI=1S/C26H29N9O2S/c1-17-4-2-6-20(30-17)24-28-9-7-22(33-24)32-23-8-10-29-26(34-23)31-19-14-21(38-16-19)25(36)37-13-12-35-11-3-5-18(27)15-35/h2,4,6-10,14,16,18H,3,5,11-13,15,27H2,1H3,(H2,28,29,31,32,33,34)/t18-/m0/s1
• InChIKey: RANPAXYFGNKGAE-SFHVURJKSA-N
• XLogP: 3.77
• TPSA: 144.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]amino]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]amino]thiophene-2-carboxylate (CID 166035493) is 2-[(3S)-3-aminopiperidin-1-yl]ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]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]amino]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]amino]thiophene-2-carboxylate is Cc1cccc(-c2nccc(Nc3ccnc(Nc4csc(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]amino]thiophene-2-carboxylate?

The InChIKey is RANPAXYFGNKGAE-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29N9O2S/c1-17-4-2-6-20(30-17)24-28-9-7-22(33-24)32-23-8-10-29-26(34-23)31-19-14-21(38-16-19)25(36)37-13-12-35-11-3-5-18(27)15-35/h2,4,6-10,14,16,18H,3,5,11-13,15,27H2,1H3,(H2,28,29,31,32,33,34)/t18-/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]amino]thiophene-2-carboxylate?

2-[(3S)-3-aminopiperidin-1-yl]ethyl 4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]thiophene-2-carboxylate has a molecular weight of 531.65 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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]amino]thiophene-2-carboxylate is sourced from PubChem (CID 166035493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).