5-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-(4-fluorophenyl)-2-methyl-3-methylidenepentanamide

C20H22ClFN4O — CID 156550313

IUPAC5-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-(4-fluorophenyl)-2-methyl-3-methylidenepentanamide
SMILESC=C(CCNc1nc(Cl)nc2c1CCC2)C(C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H22ClFN4O/c1-12(13(2)19(27)24-15-8-6-14(22)7-9-15)10-11-23-18-16-4-3-5-17(16)25-20(21)26-18/h6-9,13H,1,3-5,10-11H2,2H3,(H,24,27)(H,23,25,26)
InChIKeyXCZLEXOSBUNVJV-UHFFFAOYSA-N
MW388.87 g/mol
LogP4.39
Rot. Bonds7

About 5-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-(4-fluorophenyl)-2-methyl-3-methylidenepentanamide

5-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-(4-fluorophenyl)-2-methyl-3-methylidenepentanamide (PubChem CID 156550313) has the molecular formula C20H22ClFN4O and a molecular weight of 388.87 g/mol. Its IUPAC name is 5-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-(4-fluorophenyl)-2-methyl-3-methylidenepentanamide.

Molecular Properties

Compound Name5-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-(4-fluorophenyl)-2-methyl-3-methylidenepentanamide
PubChem CID156550313
Molecular FormulaC20H22ClFN4O
Molecular Weight388.87 g/mol
Exact Mass388.15
IUPAC Name5-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-(4-fluorophenyl)-2-methyl-3-methylidenepentanamide
SMILESC=C(CCNc1nc(Cl)nc2c1CCC2)C(C)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H22ClFN4O/c1-12(13(2)19(27)24-15-8-6-14(22)7-9-15)10-11-23-18-16-4-3-5-17(16)25-20(21)26-18/h6-9,13H,1,3-5,10-11H2,2H3,(H,24,27)(H,23,25,26)
InChIKeyXCZLEXOSBUNVJV-UHFFFAOYSA-N
XLogP4.39
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-(4-fluorophenyl)-2-methyl-3-methylidenepentanamide?
The IUPAC name of 5-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-(4-fluorophenyl)-2-methyl-3-methylidenepentanamide (CID 156550313) is 5-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-(4-fluorophenyl)-2-methyl-3-methylidenepentanamide.
What is the SMILES notation for 5-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-(4-fluorophenyl)-2-methyl-3-methylidenepentanamide?
The canonical SMILES for 5-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-(4-fluorophenyl)-2-methyl-3-methylidenepentanamide is C=C(CCNc1nc(Cl)nc2c1CCC2)C(C)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 5-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-(4-fluorophenyl)-2-methyl-3-methylidenepentanamide?
The InChIKey is XCZLEXOSBUNVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O/c1-12(13(2)19(27)24-15-8-6-14(22)7-9-15)10-11-23-18-16-4-3-5-17(16)25-20(21)26-18/h6-9,13H,1,3-5,10-11H2,2H3,(H,24,27)(H,23,25,26).
What are the key properties of 5-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-(4-fluorophenyl)-2-methyl-3-methylidenepentanamide?
5-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-(4-fluorophenyl)-2-methyl-3-methylidenepentanamide has a molecular weight of 388.87 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-(4-fluorophenyl)-2-methyl-3-methylidenepentanamide is sourced from PubChem (CID 156550313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).