1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(3-phenoxyphenyl)butan-1-one

C29H25FN4O2S — CID 163929948

About 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(3-phenoxyphenyl)butan-1-one

1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(3-phenoxyphenyl)butan-1-one (PubChem CID 163929948) has the molecular formula C29H25FN4O2S and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(3-phenoxyphenyl)butan-1-one.

Molecular Properties

• Compound Name: 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(3-phenoxyphenyl)butan-1-one
• PubChem CID: 163929948
• Molecular Formula: C29H25FN4O2S
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.17
• IUPAC Name: 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(3-phenoxyphenyl)butan-1-one
• SMILES: C[C@H](Nc1nc(C(=O)CCCc2cccc(Oc3ccccc3)c2)c2sccc2n1)c1cncc(F)c1
• InChI: InChI=1S/C29H25FN4O2S/c1-19(21-16-22(30)18-31-17-21)32-29-33-25-13-14-37-28(25)27(34-29)26(35)12-6-8-20-7-5-11-24(15-20)36-23-9-3-2-4-10-23/h2-5,7,9-11,13-19H,6,8,12H2,1H3,(H,32,33,34)/t19-/m0/s1
• InChIKey: RHVAUUVEVTVEGN-IBGZPJMESA-N
• XLogP: 7.40
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(3-phenoxyphenyl)butan-1-one?

The IUPAC name of 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(3-phenoxyphenyl)butan-1-one (CID 163929948) is 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(3-phenoxyphenyl)butan-1-one.

What is the SMILES notation for 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(3-phenoxyphenyl)butan-1-one?

The canonical SMILES for 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(3-phenoxyphenyl)butan-1-one is C[C@H](Nc1nc(C(=O)CCCc2cccc(Oc3ccccc3)c2)c2sccc2n1)c1cncc(F)c1.

What is the InChIKey of 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(3-phenoxyphenyl)butan-1-one?

The InChIKey is RHVAUUVEVTVEGN-IBGZPJMESA-N. The full InChI is InChI=1S/C29H25FN4O2S/c1-19(21-16-22(30)18-31-17-21)32-29-33-25-13-14-37-28(25)27(34-29)26(35)12-6-8-20-7-5-11-24(15-20)36-23-9-3-2-4-10-23/h2-5,7,9-11,13-19H,6,8,12H2,1H3,(H,32,33,34)/t19-/m0/s1.

What are the key properties of 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(3-phenoxyphenyl)butan-1-one?

1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(3-phenoxyphenyl)butan-1-one has a molecular weight of 512.61 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-(3-phenoxyphenyl)butan-1-one is sourced from PubChem (CID 163929948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).