N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[3-(dimethylamino)propyl-methylamino]acetamide

C20H24ClFN6OS — CID 90655153

IUPACN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[3-(dimethylamino)propyl-methylamino]acetamide
SMILESCN(C)CCCN(C)CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C20H24ClFN6OS/c1-27(2)7-4-8-28(3)11-17(29)26-18-10-14-19(23-12-24-20(14)30-18)25-13-5-6-16(22)15(21)9-13/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,26,29)(H,23,24,25)
InChIKeyIASJFAFPMHBSJO-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.05
Rot. Bonds9

About N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[3-(dimethylamino)propyl-methylamino]acetamide

N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[3-(dimethylamino)propyl-methylamino]acetamide (PubChem CID 90655153) has the molecular formula C20H24ClFN6OS and a molecular weight of 450.97 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[3-(dimethylamino)propyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[3-(dimethylamino)propyl-methylamino]acetamide
PubChem CID90655153
Molecular FormulaC20H24ClFN6OS
Molecular Weight450.97 g/mol
Exact Mass450.14
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[3-(dimethylamino)propyl-methylamino]acetamide
SMILESCN(C)CCCN(C)CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIInChI=1S/C20H24ClFN6OS/c1-27(2)7-4-8-28(3)11-17(29)26-18-10-14-19(23-12-24-20(14)30-18)25-13-5-6-16(22)15(21)9-13/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,26,29)(H,23,24,25)
InChIKeyIASJFAFPMHBSJO-UHFFFAOYSA-N
XLogP4.05
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[3-(dimethylamino)propyl-methylamino]acetamide 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 N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[3-(dimethylamino)propyl-methylamino]acetamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[3-(dimethylamino)propyl-methylamino]acetamide (CID 90655153) is N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[3-(dimethylamino)propyl-methylamino]acetamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[3-(dimethylamino)propyl-methylamino]acetamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[3-(dimethylamino)propyl-methylamino]acetamide is CN(C)CCCN(C)CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[3-(dimethylamino)propyl-methylamino]acetamide?
The InChIKey is IASJFAFPMHBSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN6OS/c1-27(2)7-4-8-28(3)11-17(29)26-18-10-14-19(23-12-24-20(14)30-18)25-13-5-6-16(22)15(21)9-13/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,26,29)(H,23,24,25).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[3-(dimethylamino)propyl-methylamino]acetamide?
N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[3-(dimethylamino)propyl-methylamino]acetamide has a molecular weight of 450.97 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[3-(dimethylamino)propyl-methylamino]acetamide is sourced from PubChem (CID 90655153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).