2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C27H35N11O2S2 — CID 77106792

About 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 77106792) has the molecular formula C27H35N11O2S2 and a molecular weight of 609.79 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 77106792
• Molecular Formula: C27H35N11O2S2
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.24
• IUPAC Name: 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(CCCN5CCN(C)CC5)c4)nc4ccsc34)cn2)C1
• InChI: InChI=1S/C27H35N11O2S2/c1-3-42(39,40)37-19-27(20-37,6-7-28)38-17-21(15-30-38)24-25-23(5-14-41-25)32-26(33-24)31-22-16-29-36(18-22)9-4-8-35-12-10-34(2)11-13-35/h5,14-18H,3-4,6,8-13,19-20H2,1-2H3,(H,31,32,33)
• InChIKey: WUTCMCTUPZGXRL-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 141.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 77106792) is 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(CCCN5CCN(C)CC5)c4)nc4ccsc34)cn2)C1.

What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is WUTCMCTUPZGXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N11O2S2/c1-3-42(39,40)37-19-27(20-37,6-7-28)38-17-21(15-30-38)24-25-23(5-14-41-25)32-26(33-24)31-22-16-29-36(18-22)9-4-8-35-12-10-34(2)11-13-35/h5,14-18H,3-4,6,8-13,19-20H2,1-2H3,(H,31,32,33).

What are the key properties of 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 609.79 g/mol, XLogP of 2.41, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethylsulfonyl-3-[4-[2-[[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 77106792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).