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

C30H38N8O3S — CID 134539973

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

N-[2-(diethylamino)propyl]-2-[(2S)-2-(2-methoxyethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539973) has the molecular formula C30H38N8O3S and a molecular weight of 590.75 g/mol. Its IUPAC name is N-[2-(diethylamino)propyl]-2-[(2S)-2-(2-methoxyethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)propyl]-2-[(2S)-2-(2-methoxyethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
• PubChem CID: 134539973
• Molecular Formula: C30H38N8O3S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.28
• IUPAC Name: N-[2-(diethylamino)propyl]-2-[(2S)-2-(2-methoxyethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
• SMILES: CCN(CC)C(C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NCCOC)c1
• InChI: InChI=1S/C30H38N8O3S/c1-5-36(6-2)20(3)18-32-29(39)21-16-24(34-27(17-21)37-12-10-25(37)30(40)31-11-14-41-4)22-19-33-38-13-9-23(35-28(22)38)26-8-7-15-42-26/h7-9,13,15-17,19-20,25H,5-6,10-12,14,18H2,1-4H3,(H,31,40)(H,32,39)/t20?,25-/m0/s1
• InChIKey: IZOFPAYQEINCKG-KUXBLMNESA-N
• XLogP: 3.32
• TPSA: 116.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)propyl]-2-[(2S)-2-(2-methoxyethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?

The IUPAC name of N-[2-(diethylamino)propyl]-2-[(2S)-2-(2-methoxyethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539973) is N-[2-(diethylamino)propyl]-2-[(2S)-2-(2-methoxyethylcarbamoyl)azetidin-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)propyl]-2-[(2S)-2-(2-methoxyethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?

The canonical SMILES for N-[2-(diethylamino)propyl]-2-[(2S)-2-(2-methoxyethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)C(C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NCCOC)c1.

What is the InChIKey of N-[2-(diethylamino)propyl]-2-[(2S)-2-(2-methoxyethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?

The InChIKey is IZOFPAYQEINCKG-KUXBLMNESA-N. The full InChI is InChI=1S/C30H38N8O3S/c1-5-36(6-2)20(3)18-32-29(39)21-16-24(34-27(17-21)37-12-10-25(37)30(40)31-11-14-41-4)22-19-33-38-13-9-23(35-28(22)38)26-8-7-15-42-26/h7-9,13,15-17,19-20,25H,5-6,10-12,14,18H2,1-4H3,(H,31,40)(H,32,39)/t20?,25-/m0/s1.

What are the key properties of N-[2-(diethylamino)propyl]-2-[(2S)-2-(2-methoxyethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?

N-[2-(diethylamino)propyl]-2-[(2S)-2-(2-methoxyethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 590.75 g/mol, XLogP of 3.32, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)propyl]-2-[(2S)-2-(2-methoxyethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).