1-[[6-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methyl-5-methylidenepyrrol-2-one

C30H33N5O2S2 — CID 144947032

About 1-[[6-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methyl-5-methylidenepyrrol-2-one

1-[[6-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methyl-5-methylidenepyrrol-2-one (PubChem CID 144947032) has the molecular formula C30H33N5O2S2 and a molecular weight of 559.76 g/mol. Its IUPAC name is 1-[[6-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methyl-5-methylidenepyrrol-2-one.

Molecular Properties

• Compound Name: 1-[[6-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methyl-5-methylidenepyrrol-2-one
• PubChem CID: 144947032
• Molecular Formula: C30H33N5O2S2
• Molecular Weight: 559.76 g/mol
• Exact Mass: 559.21
• IUPAC Name: 1-[[6-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methyl-5-methylidenepyrrol-2-one
• SMILES: C=C1C(C)=CC(=O)N1Nc1nc(-c2cccs2)nc2sc(-c3ccc(OCCN(C)CCCC)cc3)c(C)c12
• InChI: InChI=1S/C30H33N5O2S2/c1-6-7-14-34(5)15-16-37-23-12-10-22(11-13-23)27-20(3)26-29(33-35-21(4)19(2)18-25(35)36)31-28(32-30(26)39-27)24-9-8-17-38-24/h8-13,17-18H,4,6-7,14-16H2,1-3,5H3,(H,31,32,33)
• InChIKey: ZSXJUEYTMKUMOR-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.76
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methyl-5-methylidenepyrrol-2-one?

The IUPAC name of 1-[[6-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methyl-5-methylidenepyrrol-2-one (CID 144947032) is 1-[[6-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methyl-5-methylidenepyrrol-2-one.

What is the SMILES notation for 1-[[6-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methyl-5-methylidenepyrrol-2-one?

The canonical SMILES for 1-[[6-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methyl-5-methylidenepyrrol-2-one is C=C1C(C)=CC(=O)N1Nc1nc(-c2cccs2)nc2sc(-c3ccc(OCCN(C)CCCC)cc3)c(C)c12.

What is the InChIKey of 1-[[6-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methyl-5-methylidenepyrrol-2-one?

The InChIKey is ZSXJUEYTMKUMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2S2/c1-6-7-14-34(5)15-16-37-23-12-10-22(11-13-23)27-20(3)26-29(33-35-21(4)19(2)18-25(35)36)31-28(32-30(26)39-27)24-9-8-17-38-24/h8-13,17-18H,4,6-7,14-16H2,1-3,5H3,(H,31,32,33).

What are the key properties of 1-[[6-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methyl-5-methylidenepyrrol-2-one?

1-[[6-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methyl-5-methylidenepyrrol-2-one has a molecular weight of 559.76 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-5-methyl-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]-4-methyl-5-methylidenepyrrol-2-one is sourced from PubChem (CID 144947032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).