(2S)-3-(ethylamino)-2-(4-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride

C23H32Cl2FN5O — CID 67340147

About (2S)-3-(ethylamino)-2-(4-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride

(2S)-3-(ethylamino)-2-(4-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 67340147) has the molecular formula C23H32Cl2FN5O and a molecular weight of 484.45 g/mol. Its IUPAC name is (2S)-3-(ethylamino)-2-(4-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-3-(ethylamino)-2-(4-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride
• PubChem CID: 67340147
• Molecular Formula: C23H32Cl2FN5O
• Molecular Weight: 484.45 g/mol
• Exact Mass: 483.20
• IUPAC Name: (2S)-3-(ethylamino)-2-(4-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride
• SMILES: CCNC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(F)cc1.Cl.Cl
• InChI: InChI=1S/C23H30FN5O.2ClH/c1-3-25-14-19(17-5-7-18(24)8-6-17)23(30)29-12-10-28(11-13-29)22-21-16(2)4-9-20(21)26-15-27-22;;/h5-8,15-16,19,25H,3-4,9-14H2,1-2H3;2*1H/t16-,19-;;/m1../s1
• InChIKey: HPXYITCTIGKGLX-NMWSZSNKSA-N
• XLogP: 3.55
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.45
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-3-(ethylamino)-2-(4-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride (CID 67340147) is (2S)-3-(ethylamino)-2-(4-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride.

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

The canonical SMILES for (2S)-3-(ethylamino)-2-(4-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride is CCNC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(F)cc1.Cl.Cl.

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

The InChIKey is HPXYITCTIGKGLX-NMWSZSNKSA-N. The full InChI is InChI=1S/C23H30FN5O.2ClH/c1-3-25-14-19(17-5-7-18(24)8-6-17)23(30)29-12-10-28(11-13-29)22-21-16(2)4-9-20(21)26-15-27-22;;/h5-8,15-16,19,25H,3-4,9-14H2,1-2H3;2*1H/t16-,19-;;/m1../s1.

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

(2S)-3-(ethylamino)-2-(4-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 484.45 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(ethylamino)-2-(4-fluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 67340147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).