(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;[1-(4-chlorophenyl)cyclohexyl]-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone;2-(4-chlorophenyl)-3-(2-methylaziridin-1-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C68H82Cl3FN14O5S3 — CID 158821695

About (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;[1-(4-chlorophenyl)cyclohexyl]-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone;2-(4-chlorophenyl)-3-(2-methylaziridin-1-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;[1-(4-chlorophenyl)cyclohexyl]-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone;2-(4-chlorophenyl)-3-(2-methylaziridin-1-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 158821695) has the molecular formula C68H82Cl3FN14O5S3 and a molecular weight of 1397.05 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;[1-(4-chlorophenyl)cyclohexyl]-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone;2-(4-chlorophenyl)-3-(2-methylaziridin-1-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;[1-(4-chlorophenyl)cyclohexyl]-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone;2-(4-chlorophenyl)-3-(2-methylaziridin-1-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 158821695
• Molecular Formula: C68H82Cl3FN14O5S3
• Molecular Weight: 1397.05 g/mol
• Exact Mass: 1394.48
• IUPAC Name: (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;[1-(4-chlorophenyl)cyclohexyl]-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone;2-(4-chlorophenyl)-3-(2-methylaziridin-1-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• SMILES: CC1CN1CC(C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1)c1ccc(Cl)cc1.CC1SCc2ncnc(N3CCN(C(=O)C4(c5ccc(Cl)cc5)CCCCC4)CC3)c21.CCC1c2c(ncnc2N2CCN(C(=O)[C@H](N)Cc3ccc(Cl)c(F)c3)CC2)CS1(=O)=O
• InChI: InChI=1S/C24H29ClN4OS.C23H28ClN5OS.C21H25ClFN5O3S/c1-17-21-20(15-31-17)26-16-27-22(21)28-11-13-29(14-12-28)23(30)24(9-3-2-4-10-24)18-5-7-19(25)8-6-18;1-15-11-29(15)12-19(17-3-5-18(24)6-4-17)23(30)28-9-7-27(8-10-28)22-21-16(2)31-13-20(21)25-14-26-22;1-2-18-19-17(11-32(18,30)31)25-12-26-20(19)27-5-7-28(8-6-27)21(29)16(24)10-13-3-4-14(22)15(23)9-13/h5-8,16-17H,2-4,9-15H2,1H3;3-6,14-16,19H,7-13H2,1-2H3;3-4,9,12,16,18H,2,5-8,10-11,24H2,1H3/t;15?,16-,19?,29?;16-,18?/m.01/s1
• InChIKey: IVYKQELXOICOHT-RYPXGIDISA-N
• XLogP: 10.43
• TPSA: 211.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1397.05
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;[1-(4-chlorophenyl)cyclohexyl]-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone;2-(4-chlorophenyl)-3-(2-methylaziridin-1-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;[1-(4-chlorophenyl)cyclohexyl]-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone;2-(4-chlorophenyl)-3-(2-methylaziridin-1-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 158821695) is (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;[1-(4-chlorophenyl)cyclohexyl]-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone;2-(4-chlorophenyl)-3-(2-methylaziridin-1-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;[1-(4-chlorophenyl)cyclohexyl]-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone;2-(4-chlorophenyl)-3-(2-methylaziridin-1-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;[1-(4-chlorophenyl)cyclohexyl]-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone;2-(4-chlorophenyl)-3-(2-methylaziridin-1-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is CC1CN1CC(C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1)c1ccc(Cl)cc1.CC1SCc2ncnc(N3CCN(C(=O)C4(c5ccc(Cl)cc5)CCCCC4)CC3)c21.CCC1c2c(ncnc2N2CCN(C(=O)[C@H](N)Cc3ccc(Cl)c(F)c3)CC2)CS1(=O)=O.

What is the InChIKey of (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;[1-(4-chlorophenyl)cyclohexyl]-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone;2-(4-chlorophenyl)-3-(2-methylaziridin-1-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

The InChIKey is IVYKQELXOICOHT-RYPXGIDISA-N. The full InChI is InChI=1S/C24H29ClN4OS.C23H28ClN5OS.C21H25ClFN5O3S/c1-17-21-20(15-31-17)26-16-27-22(21)28-11-13-29(14-12-28)23(30)24(9-3-2-4-10-24)18-5-7-19(25)8-6-18;1-15-11-29(15)12-19(17-3-5-18(24)6-4-17)23(30)28-9-7-27(8-10-28)22-21-16(2)31-13-20(21)25-14-26-22;1-2-18-19-17(11-32(18,30)31)25-12-26-20(19)27-5-7-28(8-6-27)21(29)16(24)10-13-3-4-14(22)15(23)9-13/h5-8,16-17H,2-4,9-15H2,1H3;3-6,14-16,19H,7-13H2,1-2H3;3-4,9,12,16,18H,2,5-8,10-11,24H2,1H3/t;15?,16-,19?,29?;16-,18?/m.01/s1.

What are the key properties of (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;[1-(4-chlorophenyl)cyclohexyl]-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone;2-(4-chlorophenyl)-3-(2-methylaziridin-1-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?

(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;[1-(4-chlorophenyl)cyclohexyl]-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone;2-(4-chlorophenyl)-3-(2-methylaziridin-1-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 1397.05 g/mol, XLogP of 10.43, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-(5-ethyl-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;[1-(4-chlorophenyl)cyclohexyl]-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone;2-(4-chlorophenyl)-3-(2-methylaziridin-1-yl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 158821695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).