N-(2-methylbutan-2-yl)-2-[3-[4-(4-pyrazolidin-4-ylanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide

C28H32N6O2S — CID 155883620

About N-(2-methylbutan-2-yl)-2-[3-[4-(4-pyrazolidin-4-ylanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide

N-(2-methylbutan-2-yl)-2-[3-[4-(4-pyrazolidin-4-ylanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide (PubChem CID 155883620) has the molecular formula C28H32N6O2S and a molecular weight of 516.67 g/mol. Its IUPAC name is N-(2-methylbutan-2-yl)-2-[3-[4-(4-pyrazolidin-4-ylanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2-methylbutan-2-yl)-2-[3-[4-(4-pyrazolidin-4-ylanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide
• PubChem CID: 155883620
• Molecular Formula: C28H32N6O2S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.23
• IUPAC Name: N-(2-methylbutan-2-yl)-2-[3-[4-(4-pyrazolidin-4-ylanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide
• SMILES: CCC(C)(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(C4CNNC4)cc3)c3sccc3n2)c1
• InChI: InChI=1S/C28H32N6O2S/c1-4-28(2,3)34-24(35)17-36-22-7-5-6-19(14-22)26-32-23-12-13-37-25(23)27(33-26)31-21-10-8-18(9-11-21)20-15-29-30-16-20/h5-14,20,29-30H,4,15-17H2,1-3H3,(H,34,35)(H,31,32,33)
• InChIKey: DKMIAOZBZWJVIP-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 100.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutan-2-yl)-2-[3-[4-(4-pyrazolidin-4-ylanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide?

The IUPAC name of N-(2-methylbutan-2-yl)-2-[3-[4-(4-pyrazolidin-4-ylanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide (CID 155883620) is N-(2-methylbutan-2-yl)-2-[3-[4-(4-pyrazolidin-4-ylanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide.

What is the SMILES notation for N-(2-methylbutan-2-yl)-2-[3-[4-(4-pyrazolidin-4-ylanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide?

The canonical SMILES for N-(2-methylbutan-2-yl)-2-[3-[4-(4-pyrazolidin-4-ylanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide is CCC(C)(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(C4CNNC4)cc3)c3sccc3n2)c1.

What is the InChIKey of N-(2-methylbutan-2-yl)-2-[3-[4-(4-pyrazolidin-4-ylanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide?

The InChIKey is DKMIAOZBZWJVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2S/c1-4-28(2,3)34-24(35)17-36-22-7-5-6-19(14-22)26-32-23-12-13-37-25(23)27(33-26)31-21-10-8-18(9-11-21)20-15-29-30-16-20/h5-14,20,29-30H,4,15-17H2,1-3H3,(H,34,35)(H,31,32,33).

What are the key properties of N-(2-methylbutan-2-yl)-2-[3-[4-(4-pyrazolidin-4-ylanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide?

N-(2-methylbutan-2-yl)-2-[3-[4-(4-pyrazolidin-4-ylanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide has a molecular weight of 516.67 g/mol, XLogP of 4.98, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylbutan-2-yl)-2-[3-[4-(4-pyrazolidin-4-ylanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 155883620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).