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

C21H24Cl2FN5O — CID 58458346

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

(2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 58458346) has the molecular formula C21H24Cl2FN5O and a molecular weight of 452.36 g/mol. Its IUPAC name is (2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 58458346
• Molecular Formula: C21H24Cl2FN5O
• Molecular Weight: 452.36 g/mol
• Exact Mass: 451.13
• IUPAC Name: (2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• SMILES: C[C@@H]1C[C@H](F)c2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(Cl)c(Cl)c4)CC3)c21
• InChI: InChI=1S/C21H24Cl2FN5O/c1-12-8-17(24)19-18(12)20(27-11-26-19)28-4-6-29(7-5-28)21(30)14(10-25)13-2-3-15(22)16(23)9-13/h2-3,9,11-12,14,17H,4-8,10,25H2,1H3/t12-,14-,17+/m1/s1
• InChIKey: BJTNQFORGBTMJX-MRRJBJDNSA-N
• XLogP: 3.69
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.36
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 58458346) is (2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

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

The canonical SMILES for (2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is C[C@@H]1C[C@H](F)c2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(Cl)c(Cl)c4)CC3)c21.

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

The InChIKey is BJTNQFORGBTMJX-MRRJBJDNSA-N. The full InChI is InChI=1S/C21H24Cl2FN5O/c1-12-8-17(24)19-18(12)20(27-11-26-19)28-4-6-29(7-5-28)21(30)14(10-25)13-2-3-15(22)16(23)9-13/h2-3,9,11-12,14,17H,4-8,10,25H2,1H3/t12-,14-,17+/m1/s1.

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

(2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 452.36 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-2-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 58458346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).