4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one

C26H31ClFN7O — CID 59322381

About 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one

4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 59322381) has the molecular formula C26H31ClFN7O and a molecular weight of 512.03 g/mol. Its IUPAC name is 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 59322381
• Molecular Formula: C26H31ClFN7O
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.23
• IUPAC Name: 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC(C)N(C)CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCN(c2ncnc3c2CC(=O)N3)CC1
• InChI: InChI=1S/C26H31ClFN7O/c1-16(2)33(3)10-11-35-14-22(18-4-5-21(28)20(27)12-18)31-25(35)17-6-8-34(9-7-17)26-19-13-23(36)32-24(19)29-15-30-26/h4-5,12,14-17H,6-11,13H2,1-3H3,(H,29,30,32,36)
• InChIKey: WPGOQWZJELZOAG-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one (CID 59322381) is 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one is CC(C)N(C)CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCN(c2ncnc3c2CC(=O)N3)CC1.

What is the InChIKey of 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is WPGOQWZJELZOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN7O/c1-16(2)33(3)10-11-35-14-22(18-4-5-21(28)20(27)12-18)31-25(35)17-6-8-34(9-7-17)26-19-13-23(36)32-24(19)29-15-30-26/h4-5,12,14-17H,6-11,13H2,1-3H3,(H,29,30,32,36).

What are the key properties of 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?

4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 512.03 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[methyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 59322381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).