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

C20H18N6O2S — CID 11669622

IUPAC5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide
SMILESNC(=O)c1ccc(OCCCNc2ncnc3scc(-c4cccnc4)c23)cn1
InChIInChI=1S/C20H18N6O2S/c21-18(27)16-5-4-14(10-24-16)28-8-2-7-23-19-17-15(13-3-1-6-22-9-13)11-29-20(17)26-12-25-19/h1,3-6,9-12H,2,7-8H2,(H2,21,27)(H,23,25,26)
InChIKeyRRUPRJBZJFIANC-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.13
Rot. Bonds8

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

5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide (PubChem CID 11669622) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide
PubChem CID11669622
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide
SMILESNC(=O)c1ccc(OCCCNc2ncnc3scc(-c4cccnc4)c23)cn1
InChIInChI=1S/C20H18N6O2S/c21-18(27)16-5-4-14(10-24-16)28-8-2-7-23-19-17-15(13-3-1-6-22-9-13)11-29-20(17)26-12-25-19/h1,3-6,9-12H,2,7-8H2,(H2,21,27)(H,23,25,26)
InChIKeyRRUPRJBZJFIANC-UHFFFAOYSA-N
XLogP3.13
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.13
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 5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide?
The IUPAC name of 5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide (CID 11669622) is 5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide.
What is the SMILES notation for 5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide?
The canonical SMILES for 5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide is NC(=O)c1ccc(OCCCNc2ncnc3scc(-c4cccnc4)c23)cn1.
What is the InChIKey of 5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide?
The InChIKey is RRUPRJBZJFIANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c21-18(27)16-5-4-14(10-24-16)28-8-2-7-23-19-17-15(13-3-1-6-22-9-13)11-29-20(17)26-12-25-19/h1,3-6,9-12H,2,7-8H2,(H2,21,27)(H,23,25,26).
What are the key properties of 5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide?
5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(5-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propoxy]pyridine-2-carboxamide is sourced from PubChem (CID 11669622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).