[4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

C28H31N5O3S — CID 11670815

About [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

[4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 11670815) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

• Compound Name: [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
• PubChem CID: 11670815
• Molecular Formula: C28H31N5O3S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.21
• IUPAC Name: [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
• SMILES: CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC[C@@H](O)CO)nc2s1
• InChI: InChI=1S/C28H31N5O3S/c1-2-23-16-24-25(30-28(31-26(24)37-23)29-17-22(35)18-34)32-12-14-33(15-13-32)27(36)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,16,22,34-35H,2,12-15,17-18H2,1H3,(H,29,30,31)/t22-/m1/s1
• InChIKey: BQMFRENFUXBROP-JOCHJYFZSA-N
• XLogP: 3.65
• TPSA: 101.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?

The IUPAC name of [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (CID 11670815) is [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.

What is the SMILES notation for [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?

The canonical SMILES for [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC[C@@H](O)CO)nc2s1.

What is the InChIKey of [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?

The InChIKey is BQMFRENFUXBROP-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-2-23-16-24-25(30-28(31-26(24)37-23)29-17-22(35)18-34)32-12-14-33(15-13-32)27(36)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,16,22,34-35H,2,12-15,17-18H2,1H3,(H,29,30,31)/t22-/m1/s1.

What are the key properties of [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?

[4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 517.66 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[(2R)-2,3-dihydroxypropyl]amino]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 11670815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).