[4-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone

C30H32N4O4S — CID 154053899

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

[4-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 154053899) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is [4-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

• Compound Name: [4-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
• PubChem CID: 154053899
• Molecular Formula: C30H32N4O4S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.21
• IUPAC Name: [4-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
• SMILES: Cc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(OC[C@@H]3COC(C)(C)O3)nc2s1
• InChI: InChI=1S/C30H32N4O4S/c1-20-17-25-26(31-29(32-27(25)39-20)36-18-24-19-37-30(2,3)38-24)33-13-15-34(16-14-33)28(35)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h4-12,17,24H,13-16,18-19H2,1-3H3/t24-/m1/s1
• InChIKey: XPAGTJGACQCZCJ-XMMPIXPASA-N
• XLogP: 5.16
• TPSA: 77.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (CID 154053899) is [4-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.

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

The canonical SMILES for [4-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is Cc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(OC[C@@H]3COC(C)(C)O3)nc2s1.

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

The InChIKey is XPAGTJGACQCZCJ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-20-17-25-26(31-29(32-27(25)39-20)36-18-24-19-37-30(2,3)38-24)33-13-15-34(16-14-33)28(35)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h4-12,17,24H,13-16,18-19H2,1-3H3/t24-/m1/s1.

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

[4-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 544.68 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 154053899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).