1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]ethanone

C32H31N5O2S — CID 148680286

About 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]ethanone

1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]ethanone (PubChem CID 148680286) has the molecular formula C32H31N5O2S and a molecular weight of 549.70 g/mol. Its IUPAC name is 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]ethanone
• PubChem CID: 148680286
• Molecular Formula: C32H31N5O2S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.22
• IUPAC Name: 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]ethanone
• SMILES: Cc1cc(C(=O)Cc2cccc(Oc3nc(-c4ccncc4)nc4ccsc34)c2)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C32H31N5O2S/c1-22-18-25(6-7-26(22)21-37-15-13-36(2)14-16-37)29(38)20-23-4-3-5-27(19-23)39-32-30-28(10-17-40-30)34-31(35-32)24-8-11-33-12-9-24/h3-12,17-19H,13-16,20-21H2,1-2H3
• InChIKey: NRLPEIMRRSOIGB-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 71.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]ethanone?

The IUPAC name of 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]ethanone (CID 148680286) is 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]ethanone.

What is the SMILES notation for 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]ethanone?

The canonical SMILES for 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]ethanone is Cc1cc(C(=O)Cc2cccc(Oc3nc(-c4ccncc4)nc4ccsc34)c2)ccc1CN1CCN(C)CC1.

What is the InChIKey of 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]ethanone?

The InChIKey is NRLPEIMRRSOIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O2S/c1-22-18-25(6-7-26(22)21-37-15-13-36(2)14-16-37)29(38)20-23-4-3-5-27(19-23)39-32-30-28(10-17-40-30)34-31(35-32)24-8-11-33-12-9-24/h3-12,17-19H,13-16,20-21H2,1-2H3.

What are the key properties of 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]ethanone?

1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]ethanone has a molecular weight of 549.70 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]ethanone is sourced from PubChem (CID 148680286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).