N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide

C39H47FN4O2S — CID 170234290

IUPACN-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(C(C)(C)F)cc2)cc1)C(=O)COc1nc(SCc2ccc(C)cc2)nc2c1CCC2
InChIInChI=1S/C39H47FN4O2S/c1-6-43(7-2)23-24-44(25-29-15-17-31(18-16-29)32-19-21-33(22-20-32)39(4,5)40)36(45)26-46-37-34-9-8-10-35(34)41-38(42-37)47-27-30-13-11-28(3)12-14-30/h11-22H,6-10,23-27H2,1-5H3
InChIKeySCLUEEOLQZCTDE-UHFFFAOYSA-N
MW654.90 g/mol
LogP8.19
Rot. Bonds15

About N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide

N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide (PubChem CID 170234290) has the molecular formula C39H47FN4O2S and a molecular weight of 654.90 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide
PubChem CID170234290
Molecular FormulaC39H47FN4O2S
Molecular Weight654.90 g/mol
Exact Mass654.34
IUPAC NameN-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(C(C)(C)F)cc2)cc1)C(=O)COc1nc(SCc2ccc(C)cc2)nc2c1CCC2
InChIInChI=1S/C39H47FN4O2S/c1-6-43(7-2)23-24-44(25-29-15-17-31(18-16-29)32-19-21-33(22-20-32)39(4,5)40)36(45)26-46-37-34-9-8-10-35(34)41-38(42-37)47-27-30-13-11-28(3)12-14-30/h11-22H,6-10,23-27H2,1-5H3
InChIKeySCLUEEOLQZCTDE-UHFFFAOYSA-N
XLogP8.19
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.90
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide (CID 170234290) is N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide is CCN(CC)CCN(Cc1ccc(-c2ccc(C(C)(C)F)cc2)cc1)C(=O)COc1nc(SCc2ccc(C)cc2)nc2c1CCC2.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide?
The InChIKey is SCLUEEOLQZCTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47FN4O2S/c1-6-43(7-2)23-24-44(25-29-15-17-31(18-16-29)32-19-21-33(22-20-32)39(4,5)40)36(45)26-46-37-34-9-8-10-35(34)41-38(42-37)47-27-30-13-11-28(3)12-14-30/h11-22H,6-10,23-27H2,1-5H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide?
N-[2-(diethylamino)ethyl]-N-[[4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]methyl]-2-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide has a molecular weight of 654.90 g/mol, XLogP of 8.19, 15 rotatable bonds, 0 hydrogen bond donors, and 6 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-[[2-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]acetamide is sourced from PubChem (CID 170234290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).