N-ethyl-4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;N-[4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine

C117H135F4N25O5 — CID 159008879

About N-ethyl-4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;N-[4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine

N-ethyl-4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;N-[4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 159008879) has the molecular formula C117H135F4N25O5 and a molecular weight of 2047.53 g/mol. Its IUPAC name is N-ethyl-4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;N-[4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-ethyl-4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;N-[4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 159008879
• Molecular Formula: C117H135F4N25O5
• Molecular Weight: 2047.53 g/mol
• Exact Mass: 2046.10
• IUPAC Name: N-ethyl-4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;N-[4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CCCN(Cc1cccc(OC)c1)C[C@@H]1CCc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC)n3)n21.CCCN(Cc1cccc(OC)c1)C[C@@H]1CCc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCN(C)C)n3)n21.COCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CN(C)Cc2cccc(OC)c2)CC3)n1.COc1cccc(CN(C)C[C@@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(N)n4)n32)c1
• InChI: InChI=1S/C32H40FN7O.C30H35FN6O.C29H33FN6O2.C26H27FN6O/c1-5-18-39(21-23-7-6-8-27(20-23)41-4)22-26-13-14-29-37-30(24-9-11-25(33)12-10-24)31(40(26)29)28-15-16-34-32(36-28)35-17-19-38(2)3;1-4-17-36(19-21-7-6-8-25(18-21)38-3)20-24-13-14-27-35-28(22-9-11-23(31)12-10-22)29(37(24)27)26-15-16-33-30(34-26)32-5-2;1-35(18-20-5-4-6-24(17-20)38-3)19-23-11-12-26-34-27(21-7-9-22(30)10-8-21)28(36(23)26)25-13-14-31-29(33-25)32-15-16-37-2;1-32(15-17-4-3-5-21(14-17)34-2)16-20-10-11-23-31-24(18-6-8-19(27)9-7-18)25(33(20)23)22-12-13-29-26(28)30-22/h6-12,15-16,20,26H,5,13-14,17-19,21-22H2,1-4H3,(H,34,35,36);6-12,15-16,18,24H,4-5,13-14,17,19-20H2,1-3H3,(H,32,33,34);4-10,13-14,17,23H,11-12,15-16,18-19H2,1-3H3,(H,31,32,33);3-9,12-14,20H,10-11,15-16H2,1-2H3,(H2,28,29,30)/t26-;24-;23-;20-/m0000/s1
• InChIKey: JSGLAUWLHOPDNL-UMLXGJOZSA-N
• XLogP: 20.70
• TPSA: 298.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 42
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2047.53
LogP ≤ 5	20.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;N-[4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-ethyl-4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;N-[4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine (CID 159008879) is N-ethyl-4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;N-[4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-ethyl-4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;N-[4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-ethyl-4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;N-[4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine is CCCN(Cc1cccc(OC)c1)C[C@@H]1CCc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCC)n3)n21.CCCN(Cc1cccc(OC)c1)C[C@@H]1CCc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCN(C)C)n3)n21.COCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CN(C)Cc2cccc(OC)c2)CC3)n1.COc1cccc(CN(C)C[C@@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(N)n4)n32)c1.

What is the InChIKey of N-ethyl-4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;N-[4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is JSGLAUWLHOPDNL-UMLXGJOZSA-N. The full InChI is InChI=1S/C32H40FN7O.C30H35FN6O.C29H33FN6O2.C26H27FN6O/c1-5-18-39(21-23-7-6-8-27(20-23)41-4)22-26-13-14-29-37-30(24-9-11-25(33)12-10-24)31(40(26)29)28-15-16-34-32(36-28)35-17-19-38(2)3;1-4-17-36(19-21-7-6-8-25(18-21)38-3)20-24-13-14-27-35-28(22-9-11-23(31)12-10-22)29(37(24)27)26-15-16-33-30(34-26)32-5-2;1-35(18-20-5-4-6-24(17-20)38-3)19-23-11-12-26-34-27(21-7-9-22(30)10-8-21)28(36(23)26)25-13-14-31-29(33-25)32-15-16-37-2;1-32(15-17-4-3-5-21(14-17)34-2)16-20-10-11-23-31-24(18-6-8-19(27)9-7-18)25(33(20)23)22-12-13-29-26(28)30-22/h6-12,15-16,20,26H,5,13-14,17-19,21-22H2,1-4H3,(H,34,35,36);6-12,15-16,18,24H,4-5,13-14,17,19-20H2,1-3H3,(H,32,33,34);4-10,13-14,17,23H,11-12,15-16,18-19H2,1-3H3,(H,31,32,33);3-9,12-14,20H,10-11,15-16H2,1-2H3,(H2,28,29,30)/t26-;24-;23-;20-/m0000/s1.

What are the key properties of N-ethyl-4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;N-[4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine?

N-ethyl-4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;N-[4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 2047.53 g/mol, XLogP of 20.70, 42 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine;4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine;N-[4-[(5S)-2-(4-fluorophenyl)-5-[[(3-methoxyphenyl)methyl-propylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 159008879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).