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

C23H25ClN6OS — CID 134539939

IUPAC2-chloro-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(Cl)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C23H25ClN6OS/c1-4-29(5-2)15(3)13-25-23(31)16-11-19(27-21(24)12-16)17-14-26-30-9-8-18(28-22(17)30)20-7-6-10-32-20/h6-12,14-15H,4-5,13H2,1-3H3,(H,25,31)/t15-/m0/s1
InChIKeyMUUTYGIYPJJHMK-HNNXBMFYSA-N
MW469.01 g/mol
LogP4.63
Rot. Bonds8

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

2-chloro-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539939) has the molecular formula C23H25ClN6OS and a molecular weight of 469.01 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539939
Molecular FormulaC23H25ClN6OS
Molecular Weight469.01 g/mol
Exact Mass468.15
IUPAC Name2-chloro-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(Cl)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C23H25ClN6OS/c1-4-29(5-2)15(3)13-25-23(31)16-11-19(27-21(24)12-16)17-14-26-30-9-8-18(28-22(17)30)20-7-6-10-32-20/h6-12,14-15H,4-5,13H2,1-3H3,(H,25,31)/t15-/m0/s1
InChIKeyMUUTYGIYPJJHMK-HNNXBMFYSA-N
XLogP4.63
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539939) is 2-chloro-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(Cl)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of 2-chloro-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is MUUTYGIYPJJHMK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25ClN6OS/c1-4-29(5-2)15(3)13-25-23(31)16-11-19(27-21(24)12-16)17-14-26-30-9-8-18(28-22(17)30)20-7-6-10-32-20/h6-12,14-15H,4-5,13H2,1-3H3,(H,25,31)/t15-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
2-chloro-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 469.01 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).