N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[4-oxo-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide

C44H56BFN4O4S — CID 174117456

About N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[4-oxo-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide

N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[4-oxo-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide (PubChem CID 174117456) has the molecular formula C44H56BFN4O4S and a molecular weight of 766.83 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[4-oxo-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[4-oxo-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide
• PubChem CID: 174117456
• Molecular Formula: C44H56BFN4O4S
• Molecular Weight: 766.83 g/mol
• Exact Mass: 766.41
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[4-oxo-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide
• SMILES: CCN(CC)CCN(Cc1ccc(-c2ccc(C(C)(C)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc(=O)c2c1CCC2
• InChI: InChI=1S/C44H56BFN4O4S/c1-9-48(10-2)26-27-49(28-31-14-18-33(19-15-31)34-20-22-35(23-21-34)42(3,4)46)39(51)29-50-38-13-11-12-37(38)40(52)47-41(50)55-30-32-16-24-36(25-17-32)45-53-43(5,6)44(7,8)54-45/h14-25H,9-13,26-30H2,1-8H3
• InChIKey: YPGVAZXLVWKMLY-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 76.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.83
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[4-oxo-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[4-oxo-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide (CID 174117456) is N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[4-oxo-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[4-oxo-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[4-oxo-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide is CCN(CC)CCN(Cc1ccc(-c2ccc(C(C)(C)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc(=O)c2c1CCC2.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[4-oxo-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide?

The InChIKey is YPGVAZXLVWKMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56BFN4O4S/c1-9-48(10-2)26-27-49(28-31-14-18-33(19-15-31)34-20-22-35(23-21-34)42(3,4)46)39(51)29-50-38-13-11-12-37(38)40(52)47-41(50)55-30-32-16-24-36(25-17-32)45-53-43(5,6)44(7,8)54-45/h14-25H,9-13,26-30H2,1-8H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[4-oxo-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide?

N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[4-oxo-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide has a molecular weight of 766.83 g/mol, XLogP of 7.57, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[4-oxo-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 174117456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).