(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-phenylpropanoic acid

C31H35ClN4O4S — CID 138756812

IUPAC(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-phenylpropanoic acid
SMILESCCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C
InChIInChI=1S/C31H35ClN4O4S/c1-4-25-26(22-10-11-23(28(32)20(22)2)39-17-16-36-14-12-35(3)13-15-36)27-29(33-19-34-30(27)41-25)40-24(31(37)38)18-21-8-6-5-7-9-21/h5-11,19,24H,4,12-18H2,1-3H3,(H,37,38)/t24-/m1/s1
InChIKeyORTDLNZBBWXSKF-XMMPIXPASA-N
MW595.17 g/mol
LogP5.58
Rot. Bonds11

About (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-phenylpropanoic acid

(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-phenylpropanoic acid (PubChem CID 138756812) has the molecular formula C31H35ClN4O4S and a molecular weight of 595.17 g/mol. Its IUPAC name is (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-phenylpropanoic acid
PubChem CID138756812
Molecular FormulaC31H35ClN4O4S
Molecular Weight595.17 g/mol
Exact Mass594.21
IUPAC Name(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-phenylpropanoic acid
SMILESCCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C
InChIInChI=1S/C31H35ClN4O4S/c1-4-25-26(22-10-11-23(28(32)20(22)2)39-17-16-36-14-12-35(3)13-15-36)27-29(33-19-34-30(27)41-25)40-24(31(37)38)18-21-8-6-5-7-9-21/h5-11,19,24H,4,12-18H2,1-3H3,(H,37,38)/t24-/m1/s1
InChIKeyORTDLNZBBWXSKF-XMMPIXPASA-N
XLogP5.58
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.17
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-phenylpropanoic acid (CID 138756812) is (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-phenylpropanoic acid is CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C.
What is the InChIKey of (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-phenylpropanoic acid?
The InChIKey is ORTDLNZBBWXSKF-XMMPIXPASA-N. The full InChI is InChI=1S/C31H35ClN4O4S/c1-4-25-26(22-10-11-23(28(32)20(22)2)39-17-16-36-14-12-35(3)13-15-36)27-29(33-19-34-30(27)41-25)40-24(31(37)38)18-21-8-6-5-7-9-21/h5-11,19,24H,4,12-18H2,1-3H3,(H,37,38)/t24-/m1/s1.
What are the key properties of (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-phenylpropanoic acid?
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-phenylpropanoic acid has a molecular weight of 595.17 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 138756812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).