2-(4-bromo-3-fluorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

C24H30BrF2N5O — CID 67338782

About 2-(4-bromo-3-fluorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

2-(4-bromo-3-fluorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 67338782) has the molecular formula C24H30BrF2N5O and a molecular weight of 522.44 g/mol. Its IUPAC name is 2-(4-bromo-3-fluorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

• Compound Name: 2-(4-bromo-3-fluorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
• PubChem CID: 67338782
• Molecular Formula: C24H30BrF2N5O
• Molecular Weight: 522.44 g/mol
• Exact Mass: 521.16
• IUPAC Name: 2-(4-bromo-3-fluorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
• SMILES: CC(C)NCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3F)CC1)c1ccc(Br)c(F)c1
• InChI: InChI=1S/C24H30BrF2N5O/c1-14(2)28-12-17(16-4-5-18(25)19(26)11-16)24(33)32-8-6-31(7-9-32)23-21-15(3)10-20(27)22(21)29-13-30-23/h4-5,11,13-15,17,20,28H,6-10,12H2,1-3H3/t15-,17?,20-/m1/s1
• InChIKey: OILKEROTYFSCDU-QMBUQHDCSA-N
• XLogP: 4.33
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.44
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?

The IUPAC name of 2-(4-bromo-3-fluorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 67338782) is 2-(4-bromo-3-fluorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

What is the SMILES notation for 2-(4-bromo-3-fluorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?

The canonical SMILES for 2-(4-bromo-3-fluorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is CC(C)NCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3F)CC1)c1ccc(Br)c(F)c1.

What is the InChIKey of 2-(4-bromo-3-fluorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?

The InChIKey is OILKEROTYFSCDU-QMBUQHDCSA-N. The full InChI is InChI=1S/C24H30BrF2N5O/c1-14(2)28-12-17(16-4-5-18(25)19(26)11-16)24(33)32-8-6-31(7-9-32)23-21-15(3)10-20(27)22(21)29-13-30-23/h4-5,11,13-15,17,20,28H,6-10,12H2,1-3H3/t15-,17?,20-/m1/s1.

What are the key properties of 2-(4-bromo-3-fluorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?

2-(4-bromo-3-fluorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 522.44 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-3-fluorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 67338782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).