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

C28H34N8O2S — CID 134539496

IUPAC2-(3-acetamidoazetidin-1-yl)-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(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(NC(C)=O)C2)c1
InChIInChI=1S/C28H34N8O2S/c1-5-34(6-2)18(3)14-29-28(38)20-12-24(32-26(13-20)35-16-21(17-35)31-19(4)37)22-15-30-36-10-9-23(33-27(22)36)25-8-7-11-39-25/h7-13,15,18,21H,5-6,14,16-17H2,1-4H3,(H,29,38)(H,31,37)/t18-/m0/s1
InChIKeyZLGTWKDPZUNSRA-SFHVURJKSA-N
MW546.70 g/mol
LogP3.30
Rot. Bonds10

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

2-(3-acetamidoazetidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539496) has the molecular formula C28H34N8O2S and a molecular weight of 546.70 g/mol. Its IUPAC name is 2-(3-acetamidoazetidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(3-acetamidoazetidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539496
Molecular FormulaC28H34N8O2S
Molecular Weight546.70 g/mol
Exact Mass546.25
IUPAC Name2-(3-acetamidoazetidin-1-yl)-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(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(NC(C)=O)C2)c1
InChIInChI=1S/C28H34N8O2S/c1-5-34(6-2)18(3)14-29-28(38)20-12-24(32-26(13-20)35-16-21(17-35)31-19(4)37)22-15-30-36-10-9-23(33-27(22)36)25-8-7-11-39-25/h7-13,15,18,21H,5-6,14,16-17H2,1-4H3,(H,29,38)(H,31,37)/t18-/m0/s1
InChIKeyZLGTWKDPZUNSRA-SFHVURJKSA-N
XLogP3.30
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.70
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidoazetidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of 2-(3-acetamidoazetidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539496) is 2-(3-acetamidoazetidin-1-yl)-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-(3-acetamidoazetidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-(3-acetamidoazetidin-1-yl)-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(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(NC(C)=O)C2)c1.
What is the InChIKey of 2-(3-acetamidoazetidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is ZLGTWKDPZUNSRA-SFHVURJKSA-N. The full InChI is InChI=1S/C28H34N8O2S/c1-5-34(6-2)18(3)14-29-28(38)20-12-24(32-26(13-20)35-16-21(17-35)31-19(4)37)22-15-30-36-10-9-23(33-27(22)36)25-8-7-11-39-25/h7-13,15,18,21H,5-6,14,16-17H2,1-4H3,(H,29,38)(H,31,37)/t18-/m0/s1.
What are the key properties of 2-(3-acetamidoazetidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
2-(3-acetamidoazetidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 546.70 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidoazetidin-1-yl)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).