N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]phenoxy]acetamide

C27H24N6O2S — CID 138592837

About N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]phenoxy]acetamide

N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]phenoxy]acetamide (PubChem CID 138592837) has the molecular formula C27H24N6O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]phenoxy]acetamide
• PubChem CID: 138592837
• Molecular Formula: C27H24N6O2S
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.17
• IUPAC Name: N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]phenoxy]acetamide
• SMILES: O=C(COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3ccsc3n2)c1)NC1CCC1
• InChI: InChI=1S/C27H24N6O2S/c34-24(30-20-4-2-5-20)16-35-22-6-1-3-18(13-22)25-32-26(23-11-12-36-27(23)33-25)31-21-9-7-17(8-10-21)19-14-28-29-15-19/h1,3,6-15,20H,2,4-5,16H2,(H,28,29)(H,30,34)(H,31,32,33)
• InChIKey: XPEZLQUSZMTCHG-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]phenoxy]acetamide?

The IUPAC name of N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]phenoxy]acetamide (CID 138592837) is N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]phenoxy]acetamide.

What is the SMILES notation for N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]phenoxy]acetamide?

The canonical SMILES for N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]phenoxy]acetamide is O=C(COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3ccsc3n2)c1)NC1CCC1.

What is the InChIKey of N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]phenoxy]acetamide?

The InChIKey is XPEZLQUSZMTCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2S/c34-24(30-20-4-2-5-20)16-35-22-6-1-3-18(13-22)25-32-26(23-11-12-36-27(23)33-25)31-21-9-7-17(8-10-21)19-14-28-29-15-19/h1,3,6-15,20H,2,4-5,16H2,(H,28,29)(H,30,34)(H,31,32,33).

What are the key properties of N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]phenoxy]acetamide?

N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]phenoxy]acetamide has a molecular weight of 496.60 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[2,3-d]pyrimidin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 138592837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).