[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethyl-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone

C27H31N5O4S — CID 143267153

About [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethyl-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone

[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethyl-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone (PubChem CID 143267153) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethyl-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone.

Molecular Properties

• Compound Name: [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethyl-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone
• PubChem CID: 143267153
• Molecular Formula: C27H31N5O4S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.21
• IUPAC Name: [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethyl-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone
• SMILES: CCC1Cc2c(nc(OC[C@H](O)CO)nc2N2CCN(C(=O)c3ccc(-c4cccnc4)cc3)CC2)S1
• InChI: InChI=1S/C27H31N5O4S/c1-2-22-14-23-24(29-27(30-25(23)37-22)36-17-21(34)16-33)31-10-12-32(13-11-31)26(35)19-7-5-18(6-8-19)20-4-3-9-28-15-20/h3-9,15,21-22,33-34H,2,10-14,16-17H2,1H3/t21-,22?/m1/s1
• InChIKey: DHOBWDHAMOARTJ-ZMFCMNQTSA-N
• XLogP: 2.66
• TPSA: 111.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethyl-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone?

The IUPAC name of [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethyl-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone (CID 143267153) is [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethyl-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone.

What is the SMILES notation for [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethyl-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone?

The canonical SMILES for [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethyl-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone is CCC1Cc2c(nc(OC[C@H](O)CO)nc2N2CCN(C(=O)c3ccc(-c4cccnc4)cc3)CC2)S1.

What is the InChIKey of [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethyl-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone?

The InChIKey is DHOBWDHAMOARTJ-ZMFCMNQTSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-2-22-14-23-24(29-27(30-25(23)37-22)36-17-21(34)16-33)31-10-12-32(13-11-31)26(35)19-7-5-18(6-8-19)20-4-3-9-28-15-20/h3-9,15,21-22,33-34H,2,10-14,16-17H2,1H3/t21-,22?/m1/s1.

What are the key properties of [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethyl-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone?

[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethyl-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone has a molecular weight of 521.64 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethyl-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone is sourced from PubChem (CID 143267153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).