N-[2-(diethylamino)ethyl]-2-(3-methoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

C26H31N7O2S — CID 134539581

IUPACN-[2-(diethylamino)ethyl]-2-(3-methoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)CCNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(OC)C2)c1
InChIInChI=1S/C26H31N7O2S/c1-4-31(5-2)11-9-27-26(34)18-13-22(29-24(14-18)32-16-19(17-32)35-3)20-15-28-33-10-8-21(30-25(20)33)23-7-6-12-36-23/h6-8,10,12-15,19H,4-5,9,11,16-17H2,1-3H3,(H,27,34)
InChIKeyPROFYFZVOJQFSA-UHFFFAOYSA-N
MW505.65 g/mol
LogP3.43
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-2-(3-methoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

N-[2-(diethylamino)ethyl]-2-(3-methoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539581) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(3-methoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-(3-methoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539581
Molecular FormulaC26H31N7O2S
Molecular Weight505.65 g/mol
Exact Mass505.23
IUPAC NameN-[2-(diethylamino)ethyl]-2-(3-methoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)CCNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(OC)C2)c1
InChIInChI=1S/C26H31N7O2S/c1-4-31(5-2)11-9-27-26(34)18-13-22(29-24(14-18)32-16-19(17-32)35-3)20-15-28-33-10-8-21(30-25(20)33)23-7-6-12-36-23/h6-8,10,12-15,19H,4-5,9,11,16-17H2,1-3H3,(H,27,34)
InChIKeyPROFYFZVOJQFSA-UHFFFAOYSA-N
XLogP3.43
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-(3-methoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-(3-methoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539581) is N-[2-(diethylamino)ethyl]-2-(3-methoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-(3-methoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(3-methoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)CCNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(OC)C2)c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-(3-methoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is PROFYFZVOJQFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2S/c1-4-31(5-2)11-9-27-26(34)18-13-22(29-24(14-18)32-16-19(17-32)35-3)20-15-28-33-10-8-21(30-25(20)33)23-7-6-12-36-23/h6-8,10,12-15,19H,4-5,9,11,16-17H2,1-3H3,(H,27,34).
What are the key properties of N-[2-(diethylamino)ethyl]-2-(3-methoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[2-(diethylamino)ethyl]-2-(3-methoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 505.65 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-(3-methoxyazetidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).