N-[2-[[5-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-2-pyridinyl]amino]ethyl]cyclopropanecarboxamide

C25H26N6O2S — CID 147348332

About N-[2-[[5-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-2-pyridinyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[5-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-2-pyridinyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 147348332) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[2-[[5-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-2-pyridinyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[[5-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-2-pyridinyl]amino]ethyl]cyclopropanecarboxamide
• PubChem CID: 147348332
• Molecular Formula: C25H26N6O2S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.18
• IUPAC Name: N-[2-[[5-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-2-pyridinyl]amino]ethyl]cyclopropanecarboxamide
• SMILES: O=C(NCCNc1ccc(-c2cc3ncnc(N[C@H](CO)c4ccccc4)c3s2)cn1)C1CC1
• InChI: InChI=1S/C25H26N6O2S/c32-14-20(16-4-2-1-3-5-16)31-24-23-19(29-15-30-24)12-21(34-23)18-8-9-22(28-13-18)26-10-11-27-25(33)17-6-7-17/h1-5,8-9,12-13,15,17,20,32H,6-7,10-11,14H2,(H,26,28)(H,27,33)(H,29,30,31)/t20-/m1/s1
• InChIKey: DEWQVEBORKGVOG-HXUWFJFHSA-N
• XLogP: 3.84
• TPSA: 112.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-2-pyridinyl]amino]ethyl]cyclopropanecarboxamide?

The IUPAC name of N-[2-[[5-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-2-pyridinyl]amino]ethyl]cyclopropanecarboxamide (CID 147348332) is N-[2-[[5-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-2-pyridinyl]amino]ethyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[2-[[5-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-2-pyridinyl]amino]ethyl]cyclopropanecarboxamide?

The canonical SMILES for N-[2-[[5-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-2-pyridinyl]amino]ethyl]cyclopropanecarboxamide is O=C(NCCNc1ccc(-c2cc3ncnc(N[C@H](CO)c4ccccc4)c3s2)cn1)C1CC1.

What is the InChIKey of N-[2-[[5-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-2-pyridinyl]amino]ethyl]cyclopropanecarboxamide?

The InChIKey is DEWQVEBORKGVOG-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26N6O2S/c32-14-20(16-4-2-1-3-5-16)31-24-23-19(29-15-30-24)12-21(34-23)18-8-9-22(28-13-18)26-10-11-27-25(33)17-6-7-17/h1-5,8-9,12-13,15,17,20,32H,6-7,10-11,14H2,(H,26,28)(H,27,33)(H,29,30,31)/t20-/m1/s1.

What are the key properties of N-[2-[[5-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-2-pyridinyl]amino]ethyl]cyclopropanecarboxamide?

N-[2-[[5-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-2-pyridinyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 474.59 g/mol, XLogP of 3.84, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-2-pyridinyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 147348332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).