4-[[2-(4-aminobutan-2-yloxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C22H31N7O2S — CID 58413314

About 4-[[2-(4-aminobutan-2-yloxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-[[2-(4-aminobutan-2-yloxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413314) has the molecular formula C22H31N7O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-[[2-(4-aminobutan-2-yloxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(4-aminobutan-2-yloxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 58413314
• Molecular Formula: C22H31N7O2S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.23
• IUPAC Name: 4-[[2-(4-aminobutan-2-yloxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3OC(C)CCN)c12
• InChI: InChI=1S/C22H31N7O2S/c1-14(8-9-23)31-21-16(7-5-10-25-21)28-19-17-15(2)18(32-22(17)27-13-26-19)20(30)24-11-6-12-29(3)4/h5,7,10,13-14H,6,8-9,11-12,23H2,1-4H3,(H,24,30)(H,26,27,28)
• InChIKey: PERNZYRQNVVDHP-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 118.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-aminobutan-2-yloxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-[[2-(4-aminobutan-2-yloxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 58413314) is 4-[[2-(4-aminobutan-2-yloxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-[[2-(4-aminobutan-2-yloxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-[[2-(4-aminobutan-2-yloxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3OC(C)CCN)c12.

What is the InChIKey of 4-[[2-(4-aminobutan-2-yloxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is PERNZYRQNVVDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2S/c1-14(8-9-23)31-21-16(7-5-10-25-21)28-19-17-15(2)18(32-22(17)27-13-26-19)20(30)24-11-6-12-29(3)4/h5,7,10,13-14H,6,8-9,11-12,23H2,1-4H3,(H,24,30)(H,26,27,28).

What are the key properties of 4-[[2-(4-aminobutan-2-yloxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

4-[[2-(4-aminobutan-2-yloxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 2.94, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-aminobutan-2-yloxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).