2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C40H38ClF4N7O6S — CID 135340115

About 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 135340115) has the molecular formula C40H38ClF4N7O6S and a molecular weight of 856.30 g/mol. Its IUPAC name is 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 135340115
• Molecular Formula: C40H38ClF4N7O6S
• Molecular Weight: 856.30 g/mol
• Exact Mass: 855.22
• IUPAC Name: 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(NC(Cc4ccccc4OCc4ccnc(OCC(F)(F)F)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
• InChI: InChI=1S/C40H38ClF4N7O6S/c1-23-26(7-8-29(34(23)41)55-18-17-52-15-13-51(2)14-16-52)32-33-36(47-22-48-37(33)59-35(32)30-9-10-31(42)58-30)50-27(38(53)54)19-24-5-3-4-6-28(24)56-20-25-11-12-46-39(49-25)57-21-40(43,44)45/h3-12,22,27H,13-21H2,1-2H3,(H,53,54)(H,47,48,50)
• InChIKey: RHEDPSBUCTUTCR-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 148.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.30
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 135340115) is 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(NC(Cc4ccccc4OCc4ccnc(OCC(F)(F)F)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl.

What is the InChIKey of 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is RHEDPSBUCTUTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38ClF4N7O6S/c1-23-26(7-8-29(34(23)41)55-18-17-52-15-13-51(2)14-16-52)32-33-36(47-22-48-37(33)59-35(32)30-9-10-31(42)58-30)50-27(38(53)54)19-24-5-3-4-6-28(24)56-20-25-11-12-46-39(49-25)57-21-40(43,44)45/h3-12,22,27H,13-21H2,1-2H3,(H,53,54)(H,47,48,50).

What are the key properties of 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 856.30 g/mol, XLogP of 7.76, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 135340115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).