[4-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone

C28H34N4O4S — CID 69423195

About [4-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone

[4-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone (PubChem CID 69423195) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is [4-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone.

Molecular Properties

• Compound Name: [4-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone
• PubChem CID: 69423195
• Molecular Formula: C28H34N4O4S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.23
• IUPAC Name: [4-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone
• SMILES: CCc1cc2c(N3CCN(C(=O)C4CC4c4ccccc4)CC3)nc(OCC3COC(C)(C)O3)nc2s1
• InChI: InChI=1S/C28H34N4O4S/c1-4-20-14-23-24(29-27(30-25(23)37-20)34-16-19-17-35-28(2,3)36-19)31-10-12-32(13-11-31)26(33)22-15-21(22)18-8-6-5-7-9-18/h5-9,14,19,21-22H,4,10-13,15-17H2,1-3H3
• InChIKey: AJEQZZKRRHUFNC-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 77.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone?

The IUPAC name of [4-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone (CID 69423195) is [4-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone.

What is the SMILES notation for [4-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone?

The canonical SMILES for [4-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone is CCc1cc2c(N3CCN(C(=O)C4CC4c4ccccc4)CC3)nc(OCC3COC(C)(C)O3)nc2s1.

What is the InChIKey of [4-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone?

The InChIKey is AJEQZZKRRHUFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-4-20-14-23-24(29-27(30-25(23)37-20)34-16-19-17-35-28(2,3)36-19)31-10-12-32(13-11-31)26(33)22-15-21(22)18-8-6-5-7-9-18/h5-9,14,19,21-22H,4,10-13,15-17H2,1-3H3.

What are the key properties of [4-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone?

[4-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone has a molecular weight of 522.67 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone is sourced from PubChem (CID 69423195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).