N-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-3-carboxamide

C21H20N6O2S — CID 11589835

IUPACN-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-3-carboxamide
SMILESCNC(=O)c1cncc(OCCCNc2ncnc3scc(-c4ccccn4)c23)c1
InChIInChI=1S/C21H20N6O2S/c1-22-20(28)14-9-15(11-23-10-14)29-8-4-7-25-19-18-16(17-5-2-3-6-24-17)12-30-21(18)27-13-26-19/h2-3,5-6,9-13H,4,7-8H2,1H3,(H,22,28)(H,25,26,27)
InChIKeyZIQRMJGSHFFHEG-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.39
Rot. Bonds8

About N-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-3-carboxamide

N-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-3-carboxamide (PubChem CID 11589835) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-3-carboxamide
PubChem CID11589835
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC NameN-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-3-carboxamide
SMILESCNC(=O)c1cncc(OCCCNc2ncnc3scc(-c4ccccn4)c23)c1
InChIInChI=1S/C21H20N6O2S/c1-22-20(28)14-9-15(11-23-10-14)29-8-4-7-25-19-18-16(17-5-2-3-6-24-17)12-30-21(18)27-13-26-19/h2-3,5-6,9-13H,4,7-8H2,1H3,(H,22,28)(H,25,26,27)
InChIKeyZIQRMJGSHFFHEG-UHFFFAOYSA-N
XLogP3.39
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-3-carboxamide 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-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-3-carboxamide?
The IUPAC name of N-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-3-carboxamide (CID 11589835) is N-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-3-carboxamide.
What is the SMILES notation for N-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-3-carboxamide?
The canonical SMILES for N-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-3-carboxamide is CNC(=O)c1cncc(OCCCNc2ncnc3scc(-c4ccccn4)c23)c1.
What is the InChIKey of N-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-3-carboxamide?
The InChIKey is ZIQRMJGSHFFHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-22-20(28)14-9-15(11-23-10-14)29-8-4-7-25-19-18-16(17-5-2-3-6-24-17)12-30-21(18)27-13-26-19/h2-3,5-6,9-13H,4,7-8H2,1H3,(H,22,28)(H,25,26,27).
What are the key properties of N-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-3-carboxamide?
N-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-3-carboxamide has a molecular weight of 420.50 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[3-[(5-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-3-carboxamide is sourced from PubChem (CID 11589835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).