N-(3-ethynylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide

C26H20N6OS — CID 164620341

IUPACN-(3-ethynylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESC#Cc1cccc(NC(=O)Cc2ccc(Nc3ncnc4cc(-c5cnn(C)c5)sc34)cc2)c1
InChIInChI=1S/C26H20N6OS/c1-3-17-5-4-6-21(11-17)30-24(33)12-18-7-9-20(10-8-18)31-26-25-22(27-16-28-26)13-23(34-25)19-14-29-32(2)15-19/h1,4-11,13-16H,12H2,2H3,(H,30,33)(H,27,28,31)
InChIKeyBIJHOOPTDHFJAP-UHFFFAOYSA-N
MW464.55 g/mol
LogP5.00
Rot. Bonds6

About N-(3-ethynylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide

N-(3-ethynylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 164620341) has the molecular formula C26H20N6OS and a molecular weight of 464.55 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID164620341
Molecular FormulaC26H20N6OS
Molecular Weight464.55 g/mol
Exact Mass464.14
IUPAC NameN-(3-ethynylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESC#Cc1cccc(NC(=O)Cc2ccc(Nc3ncnc4cc(-c5cnn(C)c5)sc34)cc2)c1
InChIInChI=1S/C26H20N6OS/c1-3-17-5-4-6-21(11-17)30-24(33)12-18-7-9-20(10-8-18)31-26-25-22(27-16-28-26)13-23(34-25)19-14-29-32(2)15-19/h1,4-11,13-16H,12H2,2H3,(H,30,33)(H,27,28,31)
InChIKeyBIJHOOPTDHFJAP-UHFFFAOYSA-N
XLogP5.00
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-ethynylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]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-(3-ethynylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide (CID 164620341) is N-(3-ethynylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide is C#Cc1cccc(NC(=O)Cc2ccc(Nc3ncnc4cc(-c5cnn(C)c5)sc34)cc2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is BIJHOOPTDHFJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6OS/c1-3-17-5-4-6-21(11-17)30-24(33)12-18-7-9-20(10-8-18)31-26-25-22(27-16-28-26)13-23(34-25)19-14-29-32(2)15-19/h1,4-11,13-16H,12H2,2H3,(H,30,33)(H,27,28,31).
What are the key properties of N-(3-ethynylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide?
N-(3-ethynylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 464.55 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 164620341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).