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

C28H35N7O2S — CID 134539487

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

N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539487) has the molecular formula C28H35N7O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
• PubChem CID: 134539487
• Molecular Formula: C28H35N7O2S
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.26
• IUPAC Name: N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
• SMILES: CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCC(O)CC2)c1
• InChI: InChI=1S/C28H35N7O2S/c1-4-33(5-2)19(3)17-29-28(37)20-15-24(31-26(16-20)34-11-8-21(36)9-12-34)22-18-30-35-13-10-23(32-27(22)35)25-7-6-14-38-25/h6-7,10,13-16,18-19,21,36H,4-5,8-9,11-12,17H2,1-3H3,(H,29,37)/t19-/m0/s1
• InChIKey: AAVPGVSFLMXULK-IBGZPJMESA-N
• XLogP: 3.94
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539487) is N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?

The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxypiperidin-1-yl)-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(N2CCC(O)CC2)c1.

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

The InChIKey is AAVPGVSFLMXULK-IBGZPJMESA-N. The full InChI is InChI=1S/C28H35N7O2S/c1-4-33(5-2)19(3)17-29-28(37)20-15-24(31-26(16-20)34-11-8-21(36)9-12-34)22-18-30-35-13-10-23(32-27(22)35)25-7-6-14-38-25/h6-7,10,13-16,18-19,21,36H,4-5,8-9,11-12,17H2,1-3H3,(H,29,37)/t19-/m0/s1.

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

N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 533.70 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(diethylamino)propyl]-2-(4-hydroxypiperidin-1-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).