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

C26H29N7O2S — CID 134540132

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

N-(2-methylbutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134540132) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-(2-methylbutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-(2-methylbutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
• PubChem CID: 134540132
• Molecular Formula: C26H29N7O2S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.21
• IUPAC Name: N-(2-methylbutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
• SMILES: CCC(C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NC)c1
• InChI: InChI=1S/C26H29N7O2S/c1-4-16(2)14-28-25(34)17-12-20(30-23(13-17)32-9-8-21(32)26(35)27-3)18-15-29-33-10-7-19(31-24(18)33)22-6-5-11-36-22/h5-7,10-13,15-16,21H,4,8-9,14H2,1-3H3,(H,27,35)(H,28,34)/t16?,21-/m0/s1
• InChIKey: PNOCGUZOSRNSBS-MRNPHLECSA-N
• XLogP: 3.62
• TPSA: 104.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2-methylbutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134540132) is N-(2-methylbutyl)-2-[(2S)-2-(methylcarbamoyl)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-methylbutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?

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

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

The InChIKey is PNOCGUZOSRNSBS-MRNPHLECSA-N. The full InChI is InChI=1S/C26H29N7O2S/c1-4-16(2)14-28-25(34)17-12-20(30-23(13-17)32-9-8-21(32)26(35)27-3)18-15-29-33-10-7-19(31-24(18)33)22-6-5-11-36-22/h5-7,10-13,15-16,21H,4,8-9,14H2,1-3H3,(H,27,35)(H,28,34)/t16?,21-/m0/s1.

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

N-(2-methylbutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 503.63 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylbutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134540132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).