N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-[2-[[4-[3-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]methoxy]ethylcarbamoyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

C52H58N14O4S — CID 134574432

About N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-[2-[[4-[3-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]methoxy]ethylcarbamoyl]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-[2-[[4-[3-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]methoxy]ethylcarbamoyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134574432) has the molecular formula C52H58N14O4S and a molecular weight of 975.20 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-[2-[[4-[3-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]methoxy]ethylcarbamoyl]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-[2-[[4-[3-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]methoxy]ethylcarbamoyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
• PubChem CID: 134574432
• Molecular Formula: C52H58N14O4S
• Molecular Weight: 975.20 g/mol
• Exact Mass: 974.45
• IUPAC Name: N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-[2-[[4-[3-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]methoxy]ethylcarbamoyl]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)NCCOCc2ccc(-c3ccn4ncc(-c5cc(C(=O)NCCN(C)C)ccn5)c4n3)cc2)c1
• InChI: InChI=1S/C52H58N14O4S/c1-6-63(7-2)34(3)30-56-51(68)38-28-44(40-32-58-66-23-16-42(61-49(40)66)46-9-8-26-71-46)59-47(29-38)64-21-17-45(64)52(69)55-20-25-70-33-35-10-12-36(13-11-35)41-15-22-65-48(60-41)39(31-57-65)43-27-37(14-18-53-43)50(67)54-19-24-62(4)5/h8-16,18,22-23,26-29,31-32,34,45H,6-7,17,19-21,24-25,30,33H2,1-5H3,(H,54,67)(H,55,69)(H,56,68)/t34-,45-/m0/s1
• InChIKey: FUTXUCUKYLIGFD-LEEIDUJMSA-N
• XLogP: 5.95
• TPSA: 192.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.20
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-[2-[[4-[3-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]methoxy]ethylcarbamoyl]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-[2-[[4-[3-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]methoxy]ethylcarbamoyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134574432) is N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-[2-[[4-[3-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]methoxy]ethylcarbamoyl]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-[2-[[4-[3-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]methoxy]ethylcarbamoyl]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-[2-[[4-[3-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]methoxy]ethylcarbamoyl]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)NCCOCc2ccc(-c3ccn4ncc(-c5cc(C(=O)NCCN(C)C)ccn5)c4n3)cc2)c1.

What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-[2-[[4-[3-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]methoxy]ethylcarbamoyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?

The InChIKey is FUTXUCUKYLIGFD-LEEIDUJMSA-N. The full InChI is InChI=1S/C52H58N14O4S/c1-6-63(7-2)34(3)30-56-51(68)38-28-44(40-32-58-66-23-16-42(61-49(40)66)46-9-8-26-71-46)59-47(29-38)64-21-17-45(64)52(69)55-20-25-70-33-35-10-12-36(13-11-35)41-15-22-65-48(60-41)39(31-57-65)43-27-37(14-18-53-43)50(67)54-19-24-62(4)5/h8-16,18,22-23,26-29,31-32,34,45H,6-7,17,19-21,24-25,30,33H2,1-5H3,(H,54,67)(H,55,69)(H,56,68)/t34-,45-/m0/s1.

What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-[2-[[4-[3-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]methoxy]ethylcarbamoyl]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-[2-[[4-[3-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]methoxy]ethylcarbamoyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 975.20 g/mol, XLogP of 5.95, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-[2-[[4-[3-[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]methoxy]ethylcarbamoyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134574432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).