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

C28H35N7O2S — CID 134539842

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

N-[2-(diethylamino)propyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539842) has the molecular formula C28H35N7O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is N-[2-(diethylamino)propyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-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-(hydroxymethyl)pyrrolidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
• PubChem CID: 134539842
• Molecular Formula: C28H35N7O2S
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.26
• IUPAC Name: N-[2-(diethylamino)propyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-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(N2CCC[C@H]2CO)c1
• InChI: InChI=1S/C28H35N7O2S/c1-4-33(5-2)19(3)16-29-28(37)20-14-24(31-26(15-20)34-11-6-8-21(34)18-36)22-17-30-35-12-10-23(32-27(22)35)25-9-7-13-38-25/h7,9-10,12-15,17,19,21,36H,4-6,8,11,16,18H2,1-3H3,(H,29,37)/t19?,21-/m0/s1
• InChIKey: FWNVWLXOOKGCRE-QWAKEFERSA-N
• XLogP: 3.94
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• 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-[2-(diethylamino)propyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-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-(hydroxymethyl)pyrrolidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539842) is N-[2-(diethylamino)propyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-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-(hydroxymethyl)pyrrolidin-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-(hydroxymethyl)pyrrolidin-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(N2CCC[C@H]2CO)c1.

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

The InChIKey is FWNVWLXOOKGCRE-QWAKEFERSA-N. The full InChI is InChI=1S/C28H35N7O2S/c1-4-33(5-2)19(3)16-29-28(37)20-14-24(31-26(15-20)34-11-6-8-21(34)18-36)22-17-30-35-12-10-23(32-27(22)35)25-9-7-13-38-25/h7,9-10,12-15,17,19,21,36H,4-6,8,11,16,18H2,1-3H3,(H,29,37)/t19?,21-/m0/s1.

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

N-[2-(diethylamino)propyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-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, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)propyl]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).