2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide

C₂₃H₂₂FN₅O₂S — CID 151587887

About 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide

2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide (PubChem CID 151587887) has the molecular formula C₂₃H₂₂FN₅O₂S and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
• PubChem CID: 151587887
• Molecular Formula: C₂₃H₂₂FN₅O₂S
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.15
• IUPAC Name: 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
• SMILES: C[C@H](Nc1nc(C(=O)NCCc2ccc(CO)cc2)c2sccc2n1)c1cncc(F)c1
• InChI: InChI=1S/C23H22FN5O2S/c1-14(17-10-18(24)12-25-11-17)27-23-28-19-7-9-32-21(19)20(29-23)22(31)26-8-6-15-2-4-16(13-30)5-3-15/h2-5,7,9-12,14,30H,6,8,13H2,1H3,(H,26,31)(H,27,28,29)/t14-/m0/s1
• InChIKey: QHWOKXGPTKTZCA-AWEZNQCLSA-N
• XLogP: 3.86
• TPSA: 100.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?

The IUPAC name of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide (CID 151587887) is 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide.

What is the SMILES notation for 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?

The canonical SMILES for 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide is C[C@H](Nc1nc(C(=O)NCCc2ccc(CO)cc2)c2sccc2n1)c1cncc(F)c1.

What is the InChIKey of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?

The InChIKey is QHWOKXGPTKTZCA-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22FN5O2S/c1-14(17-10-18(24)12-25-11-17)27-23-28-19-7-9-32-21(19)20(29-23)22(31)26-8-6-15-2-4-16(13-30)5-3-15/h2-5,7,9-12,14,30H,6,8,13H2,1H3,(H,26,31)(H,27,28,29)/t14-/m0/s1.

What are the key properties of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide?

2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-[4-(hydroxymethyl)phenyl]ethyl]thieno[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 151587887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151587887 — identifiers, structure, computed properties (public domain)

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