4-ethyl-7-(4-fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydro-5H-pyrimido[4,5-e]indolizin-6-one

C29H29FN6O2 — CID 159509857

About 4-ethyl-7-(4-fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydro-5H-pyrimido[4,5-e]indolizin-6-one

4-ethyl-7-(4-fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydro-5H-pyrimido[4,5-e]indolizin-6-one (PubChem CID 159509857) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-ethyl-7-(4-fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydro-5H-pyrimido[4,5-e]indolizin-6-one.

Molecular Properties

• Compound Name: 4-ethyl-7-(4-fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydro-5H-pyrimido[4,5-e]indolizin-6-one
• PubChem CID: 159509857
• Molecular Formula: C29H29FN6O2
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.23
• IUPAC Name: 4-ethyl-7-(4-fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydro-5H-pyrimido[4,5-e]indolizin-6-one
• SMILES: CCc1nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)nc2c1CC(=O)C1C(c3ccc(F)cc3)CCN21
• InChI: InChI=1S/C29H29FN6O2/c1-4-23-22-14-25(37)27-21(18-5-7-19(30)8-6-18)11-12-36(27)28(22)34-29(33-23)32-20-9-10-24(26(13-20)38-3)35-15-17(2)31-16-35/h5-10,13,15-16,21,27H,4,11-12,14H2,1-3H3,(H,32,33,34)
• InChIKey: MALOGDPAGAAKJP-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-(4-fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydro-5H-pyrimido[4,5-e]indolizin-6-one?

The IUPAC name of 4-ethyl-7-(4-fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydro-5H-pyrimido[4,5-e]indolizin-6-one (CID 159509857) is 4-ethyl-7-(4-fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydro-5H-pyrimido[4,5-e]indolizin-6-one.

What is the SMILES notation for 4-ethyl-7-(4-fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydro-5H-pyrimido[4,5-e]indolizin-6-one?

The canonical SMILES for 4-ethyl-7-(4-fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydro-5H-pyrimido[4,5-e]indolizin-6-one is CCc1nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)nc2c1CC(=O)C1C(c3ccc(F)cc3)CCN21.

What is the InChIKey of 4-ethyl-7-(4-fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydro-5H-pyrimido[4,5-e]indolizin-6-one?

The InChIKey is MALOGDPAGAAKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-4-23-22-14-25(37)27-21(18-5-7-19(30)8-6-18)11-12-36(27)28(22)34-29(33-23)32-20-9-10-24(26(13-20)38-3)35-15-17(2)31-16-35/h5-10,13,15-16,21,27H,4,11-12,14H2,1-3H3,(H,32,33,34).

What are the key properties of 4-ethyl-7-(4-fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydro-5H-pyrimido[4,5-e]indolizin-6-one?

4-ethyl-7-(4-fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydro-5H-pyrimido[4,5-e]indolizin-6-one has a molecular weight of 512.59 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-7-(4-fluorophenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6a,7,8,9-tetrahydro-5H-pyrimido[4,5-e]indolizin-6-one is sourced from PubChem (CID 159509857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).