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

C27H33ClFN7O — CID 123807147

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

2-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[ethyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 123807147) has the molecular formula C27H33ClFN7O and a molecular weight of 526.06 g/mol. Its IUPAC name is 2-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[ethyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[ethyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 123807147
• Molecular Formula: C27H33ClFN7O
• Molecular Weight: 526.06 g/mol
• Exact Mass: 525.24
• IUPAC Name: 2-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[ethyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CCN(CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCN(c2ncc3c(n2)NC(=O)C3)CC1)C(C)C
• InChI: InChI=1S/C27H33ClFN7O/c1-4-34(17(2)3)11-12-36-16-23(19-5-6-22(29)21(28)13-19)31-26(36)18-7-9-35(10-8-18)27-30-15-20-14-24(37)32-25(20)33-27/h5-6,13,15-18H,4,7-12,14H2,1-3H3,(H,30,32,33,37)
• InChIKey: JHUJCOQSZDVLRZ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.06
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[ethyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one (CID 123807147) is 2-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[ethyl(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 2-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[ethyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 2-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[ethyl(propan-2-yl)amino]ethyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one is CCN(CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCN(c2ncc3c(n2)NC(=O)C3)CC1)C(C)C.

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

The InChIKey is JHUJCOQSZDVLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN7O/c1-4-34(17(2)3)11-12-36-16-23(19-5-6-22(29)21(28)13-19)31-26(36)18-7-9-35(10-8-18)27-30-15-20-14-24(37)32-25(20)33-27/h5-6,13,15-18H,4,7-12,14H2,1-3H3,(H,30,32,33,37).

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

2-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[ethyl(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 526.06 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-[ethyl(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 123807147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).