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

C31H38N8O3S — CID 134539711

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

N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-methoxyazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539711) has the molecular formula C31H38N8O3S and a molecular weight of 602.77 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-methoxyazetidine-1-carbonyl)azetidin-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-[(2S)-2-(3-methoxyazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
• PubChem CID: 134539711
• Molecular Formula: C31H38N8O3S
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.28
• IUPAC Name: N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-methoxyazetidine-1-carbonyl)azetidin-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(N2CC[C@H]2C(=O)N2CC(OC)C2)c1
• InChI: InChI=1S/C31H38N8O3S/c1-5-36(6-2)20(3)16-32-30(40)21-14-25(23-17-33-39-12-9-24(35-29(23)39)27-8-7-13-43-27)34-28(15-21)38-11-10-26(38)31(41)37-18-22(19-37)42-4/h7-9,12-15,17,20,22,26H,5-6,10-11,16,18-19H2,1-4H3,(H,32,40)/t20-,26-/m0/s1
• InChIKey: GEGNMEKTPQACPV-FNZWTVRRSA-N
• XLogP: 3.42
• TPSA: 108.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-methoxyazetidine-1-carbonyl)azetidin-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-[(2S)-2-(3-methoxyazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539711) is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-methoxyazetidine-1-carbonyl)azetidin-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-[(2S)-2-(3-methoxyazetidine-1-carbonyl)azetidin-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-[(2S)-2-(3-methoxyazetidine-1-carbonyl)azetidin-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(N2CC[C@H]2C(=O)N2CC(OC)C2)c1.

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

The InChIKey is GEGNMEKTPQACPV-FNZWTVRRSA-N. The full InChI is InChI=1S/C31H38N8O3S/c1-5-36(6-2)20(3)16-32-30(40)21-14-25(23-17-33-39-12-9-24(35-29(23)39)27-8-7-13-43-27)34-28(15-21)38-11-10-26(38)31(41)37-18-22(19-37)42-4/h7-9,12-15,17,20,22,26H,5-6,10-11,16,18-19H2,1-4H3,(H,32,40)/t20-,26-/m0/s1.

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

N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-methoxyazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 602.77 g/mol, XLogP of 3.42, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-methoxyazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).