2-cyclopropyl-1-[3-[2-[(6-methyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]ethanone

C23H20N4OS — CID 158938062

IUPAC2-cyclopropyl-1-[3-[2-[(6-methyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]ethanone
SMILESCc1ccc(Nc2ncc3scc(-c4cccc(C(=O)CC5CC5)c4)c3n2)cn1
InChIInChI=1S/C23H20N4OS/c1-14-5-8-18(11-24-14)26-23-25-12-21-22(27-23)19(13-29-21)16-3-2-4-17(10-16)20(28)9-15-6-7-15/h2-5,8,10-13,15H,6-7,9H2,1H3,(H,25,26,27)
InChIKeyJJXANOOYMQBRTF-UHFFFAOYSA-N
MW400.51 g/mol
LogP5.79
Rot. Bonds6

About 2-cyclopropyl-1-[3-[2-[(6-methyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]ethanone

2-cyclopropyl-1-[3-[2-[(6-methyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]ethanone (PubChem CID 158938062) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 2-cyclopropyl-1-[3-[2-[(6-methyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[3-[2-[(6-methyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]ethanone
PubChem CID158938062
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name2-cyclopropyl-1-[3-[2-[(6-methyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]ethanone
SMILESCc1ccc(Nc2ncc3scc(-c4cccc(C(=O)CC5CC5)c4)c3n2)cn1
InChIInChI=1S/C23H20N4OS/c1-14-5-8-18(11-24-14)26-23-25-12-21-22(27-23)19(13-29-21)16-3-2-4-17(10-16)20(28)9-15-6-7-15/h2-5,8,10-13,15H,6-7,9H2,1H3,(H,25,26,27)
InChIKeyJJXANOOYMQBRTF-UHFFFAOYSA-N
XLogP5.79
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyl-1-[3-[2-[(6-methyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]ethanone 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-cyclopropyl-1-[3-[2-[(6-methyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[3-[2-[(6-methyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]ethanone (CID 158938062) is 2-cyclopropyl-1-[3-[2-[(6-methyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[3-[2-[(6-methyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[3-[2-[(6-methyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]ethanone is Cc1ccc(Nc2ncc3scc(-c4cccc(C(=O)CC5CC5)c4)c3n2)cn1.
What is the InChIKey of 2-cyclopropyl-1-[3-[2-[(6-methyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]ethanone?
The InChIKey is JJXANOOYMQBRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-14-5-8-18(11-24-14)26-23-25-12-21-22(27-23)19(13-29-21)16-3-2-4-17(10-16)20(28)9-15-6-7-15/h2-5,8,10-13,15H,6-7,9H2,1H3,(H,25,26,27).
What are the key properties of 2-cyclopropyl-1-[3-[2-[(6-methyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]ethanone?
2-cyclopropyl-1-[3-[2-[(6-methyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]ethanone has a molecular weight of 400.51 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[3-[2-[(6-methyl-3-pyridinyl)amino]thieno[3,2-d]pyrimidin-7-yl]phenyl]ethanone is sourced from PubChem (CID 158938062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).