(2R)-3-[2-(aminomethyl)phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid

C34H36ClN5O5S — CID 118157140

About (2R)-3-[2-(aminomethyl)phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid

(2R)-3-[2-(aminomethyl)phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid (PubChem CID 118157140) has the molecular formula C34H36ClN5O5S and a molecular weight of 662.21 g/mol. Its IUPAC name is (2R)-3-[2-(aminomethyl)phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[2-(aminomethyl)phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
• PubChem CID: 118157140
• Molecular Formula: C34H36ClN5O5S
• Molecular Weight: 662.21 g/mol
• Exact Mass: 661.21
• IUPAC Name: (2R)-3-[2-(aminomethyl)phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
• SMILES: Cc1c(-c2c(-c3ccco3)sc3ncnc(O[C@H](Cc4ccccc4CN)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
• InChI: InChI=1S/C34H36ClN5O5S/c1-21-24(9-10-25(30(21)35)44-17-15-40-13-11-39(2)12-14-40)28-29-32(37-20-38-33(29)46-31(28)26-8-5-16-43-26)45-27(34(41)42)18-22-6-3-4-7-23(22)19-36/h3-10,16,20,27H,11-15,17-19,36H2,1-2H3,(H,41,42)/t27-/m1/s1
• InChIKey: SRWAUMXQUNYRGZ-HHHXNRCGSA-N
• XLogP: 5.74
• TPSA: 127.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.21
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-(aminomethyl)phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid?

The IUPAC name of (2R)-3-[2-(aminomethyl)phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid (CID 118157140) is (2R)-3-[2-(aminomethyl)phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid.

What is the SMILES notation for (2R)-3-[2-(aminomethyl)phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid?

The canonical SMILES for (2R)-3-[2-(aminomethyl)phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid is Cc1c(-c2c(-c3ccco3)sc3ncnc(O[C@H](Cc4ccccc4CN)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl.

What is the InChIKey of (2R)-3-[2-(aminomethyl)phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid?

The InChIKey is SRWAUMXQUNYRGZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H36ClN5O5S/c1-21-24(9-10-25(30(21)35)44-17-15-40-13-11-39(2)12-14-40)28-29-32(37-20-38-33(29)46-31(28)26-8-5-16-43-26)45-27(34(41)42)18-22-6-3-4-7-23(22)19-36/h3-10,16,20,27H,11-15,17-19,36H2,1-2H3,(H,41,42)/t27-/m1/s1.

What are the key properties of (2R)-3-[2-(aminomethyl)phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid?

(2R)-3-[2-(aminomethyl)phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid has a molecular weight of 662.21 g/mol, XLogP of 5.74, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[2-(aminomethyl)phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(furan-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 118157140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).