(1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate

C₄₂H₄₈Cl₂N₈O₃S₂ — CID 163569739

About (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate

(1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 163569739) has the molecular formula C₄₂H₄₈Cl₂N₈O₃S₂ and a molecular weight of 847.94 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate
• PubChem CID: 163569739
• Molecular Formula: C₄₂H₄₈Cl₂N₈O₃S₂
• Molecular Weight: 847.94 g/mol
• Exact Mass: 846.27
• IUPAC Name: (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate
• SMILES: CCOC(=O)c1nc(Cl)nc2ccsc12.NCC1CCN(Cc2ccccc2)CC1.O=C(NCC1CCN(Cc2ccccc2)CC1)c1nc(Cl)nc2ccsc12
• InChI: InChI=1S/C20H21ClN4OS.C13H20N2.C9H7ClN2O2S/c21-20-23-16-8-11-27-18(16)17(24-20)19(26)22-12-14-6-9-25(10-7-14)13-15-4-2-1-3-5-15;14-10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13;1-2-14-8(13)6-7-5(3-4-15-7)11-9(10)12-6/h1-5,8,11,14H,6-7,9-10,12-13H2,(H,22,26);1-5,12H,6-11,14H2;3-4H,2H2,1H3
• InChIKey: FYGQNVAJLZMRKL-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 139.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.94
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate?

The IUPAC name of (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate (CID 163569739) is (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate.

What is the SMILES notation for (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate?

The canonical SMILES for (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(Cl)nc2ccsc12.NCC1CCN(Cc2ccccc2)CC1.O=C(NCC1CCN(Cc2ccccc2)CC1)c1nc(Cl)nc2ccsc12.

What is the InChIKey of (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate?

The InChIKey is FYGQNVAJLZMRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS.C13H20N2.C9H7ClN2O2S/c21-20-23-16-8-11-27-18(16)17(24-20)19(26)22-12-14-6-9-25(10-7-14)13-15-4-2-1-3-5-15;14-10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13;1-2-14-8(13)6-7-5(3-4-15-7)11-9(10)12-6/h1-5,8,11,14H,6-7,9-10,12-13H2,(H,22,26);1-5,12H,6-11,14H2;3-4H,2H2,1H3.

What are the key properties of (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate?

(1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 847.94 g/mol, XLogP of 8.37, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpiperidin-4-yl)methanamine;N-[(1-benzylpiperidin-4-yl)methyl]-2-chlorothieno[3,2-d]pyrimidine-4-carboxamide;ethyl 2-chlorothieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 163569739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163569739 — identifiers, structure, computed properties (public domain)

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