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

C32H41N9O4S2 — CID 142366094

About N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-[3-[(2-methyl-1,3,2-dioxathietan-2-yl)amino]azetidine-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-[(2-methyl-1,3,2-dioxathietan-2-yl)amino]azetidine-1-carbonyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 142366094) has the molecular formula C32H41N9O4S2 and a molecular weight of 679.87 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-[3-[(2-methyl-1,3,2-dioxathietan-2-yl)amino]azetidine-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-[(2-methyl-1,3,2-dioxathietan-2-yl)amino]azetidine-1-carbonyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
• PubChem CID: 142366094
• Molecular Formula: C32H41N9O4S2
• Molecular Weight: 679.87 g/mol
• Exact Mass: 679.27
• IUPAC Name: N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-[3-[(2-methyl-1,3,2-dioxathietan-2-yl)amino]azetidine-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(NS3(C)OCO3)C2)c1
• InChI: InChI=1S/C32H41N9O4S2/c1-5-38(6-2)21(3)16-33-31(42)22-14-26(24-17-34-41-12-9-25(36-30(24)41)28-8-7-13-46-28)35-29(15-22)40-11-10-27(40)32(43)39-18-23(19-39)37-47(4)44-20-45-47/h7-9,12-15,17,21,23,27,37H,5-6,10-11,16,18-20H2,1-4H3,(H,33,42)/t21-,27-/m0/s1
• InChIKey: IRLWBTDMGLZTHH-IDISGSTGSA-N
• XLogP: 3.54
• TPSA: 129.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.87
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-[3-[(2-methyl-1,3,2-dioxathietan-2-yl)amino]azetidine-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-[(2-methyl-1,3,2-dioxathietan-2-yl)amino]azetidine-1-carbonyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 142366094) is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-[3-[(2-methyl-1,3,2-dioxathietan-2-yl)amino]azetidine-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-[(2-methyl-1,3,2-dioxathietan-2-yl)amino]azetidine-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-[(2-methyl-1,3,2-dioxathietan-2-yl)amino]azetidine-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(NS3(C)OCO3)C2)c1.

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

The InChIKey is IRLWBTDMGLZTHH-IDISGSTGSA-N. The full InChI is InChI=1S/C32H41N9O4S2/c1-5-38(6-2)21(3)16-33-31(42)22-14-26(24-17-34-41-12-9-25(36-30(24)41)28-8-7-13-46-28)35-29(15-22)40-11-10-27(40)32(43)39-18-23(19-39)37-47(4)44-20-45-47/h7-9,12-15,17,21,23,27,37H,5-6,10-11,16,18-20H2,1-4H3,(H,33,42)/t21-,27-/m0/s1.

What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-[3-[(2-methyl-1,3,2-dioxathietan-2-yl)amino]azetidine-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-[(2-methyl-1,3,2-dioxathietan-2-yl)amino]azetidine-1-carbonyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 679.87 g/mol, XLogP of 3.54, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-[3-[(2-methyl-1,3,2-dioxathietan-2-yl)amino]azetidine-1-carbonyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 142366094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).