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

C39H39ClF3N7O5S — CID 135340069

IUPAC2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-prop-1-ynylthieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCC#Cc1sc2ncnc(NC(Cc3ccccc3OCc3ccnc(OCC(F)(F)F)n3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C
InChIInChI=1S/C39H39ClF3N7O5S/c1-4-7-31-32(27-10-11-30(34(40)24(27)2)53-19-18-50-16-14-49(3)15-17-50)33-35(45-23-46-36(33)56-31)48-28(37(51)52)20-25-8-5-6-9-29(25)54-21-26-12-13-44-38(47-26)55-22-39(41,42)43/h5-6,8-13,23,28H,14-22H2,1-3H3,(H,51,52)(H,45,46,48)
InChIKeyDWEJMRJLWXGGCJ-UHFFFAOYSA-N
MW810.30 g/mol
LogP6.74
Rot. Bonds15

About 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-prop-1-ynylthieno[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-prop-1-ynylthieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 135340069) has the molecular formula C39H39ClF3N7O5S and a molecular weight of 810.30 g/mol. Its IUPAC name is 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-prop-1-ynylthieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-prop-1-ynylthieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID135340069
Molecular FormulaC39H39ClF3N7O5S
Molecular Weight810.30 g/mol
Exact Mass809.24
IUPAC Name2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-prop-1-ynylthieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCC#Cc1sc2ncnc(NC(Cc3ccccc3OCc3ccnc(OCC(F)(F)F)n3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C
InChIInChI=1S/C39H39ClF3N7O5S/c1-4-7-31-32(27-10-11-30(34(40)24(27)2)53-19-18-50-16-14-49(3)15-17-50)33-35(45-23-46-36(33)56-31)48-28(37(51)52)20-25-8-5-6-9-29(25)54-21-26-12-13-44-38(47-26)55-22-39(41,42)43/h5-6,8-13,23,28H,14-22H2,1-3H3,(H,51,52)(H,45,46,48)
InChIKeyDWEJMRJLWXGGCJ-UHFFFAOYSA-N
XLogP6.74
TPSA135.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.30
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-prop-1-ynylthieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic 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 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-prop-1-ynylthieno[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-prop-1-ynylthieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 135340069) is 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-prop-1-ynylthieno[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-prop-1-ynylthieno[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-prop-1-ynylthieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is CC#Cc1sc2ncnc(NC(Cc3ccccc3OCc3ccnc(OCC(F)(F)F)n3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C.
What is the InChIKey of 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-prop-1-ynylthieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is DWEJMRJLWXGGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClF3N7O5S/c1-4-7-31-32(27-10-11-30(34(40)24(27)2)53-19-18-50-16-14-49(3)15-17-50)33-35(45-23-46-36(33)56-31)48-28(37(51)52)20-25-8-5-6-9-29(25)54-21-26-12-13-44-38(47-26)55-22-39(41,42)43/h5-6,8-13,23,28H,14-22H2,1-3H3,(H,51,52)(H,45,46,48).
What are the key properties of 2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-prop-1-ynylthieno[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-prop-1-ynylthieno[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 810.30 g/mol, XLogP of 6.74, 15 rotatable bonds, 2 hydrogen bond donors, and 12 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-prop-1-ynylthieno[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 135340069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).