2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide

C21H22ClFN4O — CID 156533738

IUPAC2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide
SMILESCC(C(=O)Nc1ccc(F)cc1)C12CC(Nc3nc(Cl)nc4c3CCC4)(C1)C2
InChIInChI=1S/C21H22ClFN4O/c1-12(18(28)24-14-7-5-13(23)6-8-14)20-9-21(10-20,11-20)27-17-15-3-2-4-16(15)25-19(22)26-17/h5-8,12H,2-4,9-11H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyJSUOZCLRDMMQDT-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.37
Rot. Bonds5

About 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide

2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 156533738) has the molecular formula C21H22ClFN4O and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide
PubChem CID156533738
Molecular FormulaC21H22ClFN4O
Molecular Weight400.89 g/mol
Exact Mass400.15
IUPAC Name2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide
SMILESCC(C(=O)Nc1ccc(F)cc1)C12CC(Nc3nc(Cl)nc4c3CCC4)(C1)C2
InChIInChI=1S/C21H22ClFN4O/c1-12(18(28)24-14-7-5-13(23)6-8-14)20-9-21(10-20,11-20)27-17-15-3-2-4-16(15)25-19(22)26-17/h5-8,12H,2-4,9-11H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyJSUOZCLRDMMQDT-UHFFFAOYSA-N
XLogP4.37
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide (CID 156533738) is 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide is CC(C(=O)Nc1ccc(F)cc1)C12CC(Nc3nc(Cl)nc4c3CCC4)(C1)C2.
What is the InChIKey of 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is JSUOZCLRDMMQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O/c1-12(18(28)24-14-7-5-13(23)6-8-14)20-9-21(10-20,11-20)27-17-15-3-2-4-16(15)25-19(22)26-17/h5-8,12H,2-4,9-11H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide?
2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 400.89 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-1-bicyclo[1.1.1]pentanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 156533738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).