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

C21H20N6O2S — CID 11589834

IUPACN-methyl-5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(OCCCNc2ncnc3scc(-c4cccnc4)c23)cn1
InChIInChI=1S/C21H20N6O2S/c1-22-20(28)17-6-5-15(11-25-17)29-9-3-8-24-19-18-16(14-4-2-7-23-10-14)12-30-21(18)27-13-26-19/h2,4-7,10-13H,3,8-9H2,1H3,(H,22,28)(H,24,26,27)
InChIKeyDHWPEUYCFMUMAD-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.39
Rot. Bonds8

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

N-methyl-5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide (PubChem CID 11589834) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-methyl-5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide
PubChem CID11589834
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC NameN-methyl-5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(OCCCNc2ncnc3scc(-c4cccnc4)c23)cn1
InChIInChI=1S/C21H20N6O2S/c1-22-20(28)17-6-5-15(11-25-17)29-9-3-8-24-19-18-16(14-4-2-7-23-10-14)12-30-21(18)27-13-26-19/h2,4-7,10-13H,3,8-9H2,1H3,(H,22,28)(H,24,26,27)
InChIKeyDHWPEUYCFMUMAD-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'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide (CID 11589834) is N-methyl-5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide is CNC(=O)c1ccc(OCCCNc2ncnc3scc(-c4cccnc4)c23)cn1.
What is the InChIKey of N-methyl-5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide?
The InChIKey is DHWPEUYCFMUMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-22-20(28)17-6-5-15(11-25-17)29-9-3-8-24-19-18-16(14-4-2-7-23-10-14)12-30-21(18)27-13-26-19/h2,4-7,10-13H,3,8-9H2,1H3,(H,22,28)(H,24,26,27).
What are the key properties of N-methyl-5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide?
N-methyl-5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-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-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide is sourced from PubChem (CID 11589834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).