4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(pyridin-4-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one

C30H30ClFN8O — CID 67265107

About 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(pyridin-4-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(pyridin-4-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 67265107) has the molecular formula C30H30ClFN8O and a molecular weight of 573.08 g/mol. Its IUPAC name is 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(pyridin-4-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(pyridin-4-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 67265107
• Molecular Formula: C30H30ClFN8O
• Molecular Weight: 573.08 g/mol
• Exact Mass: 572.22
• IUPAC Name: 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(pyridin-4-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CN(C)CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCN(c2ncnc3c2C(=Cc2ccncc2)C(=O)N3)CC1
• InChI: InChI=1S/C30H30ClFN8O/c1-38(2)13-14-40-17-25(21-3-4-24(32)23(31)16-21)36-28(40)20-7-11-39(12-8-20)29-26-22(15-19-5-9-33-10-6-19)30(41)37-27(26)34-18-35-29/h3-6,9-10,15-18,20H,7-8,11-14H2,1-2H3,(H,34,35,37,41)
• InChIKey: SVUPWZQTWWEMIF-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.08
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(pyridin-4-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(pyridin-4-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 67265107) is 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(pyridin-4-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(pyridin-4-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(pyridin-4-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one is CN(C)CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCN(c2ncnc3c2C(=Cc2ccncc2)C(=O)N3)CC1.

What is the InChIKey of 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(pyridin-4-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is SVUPWZQTWWEMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN8O/c1-38(2)13-14-40-17-25(21-3-4-24(32)23(31)16-21)36-28(40)20-7-11-39(12-8-20)29-26-22(15-19-5-9-33-10-6-19)30(41)37-27(26)34-18-35-29/h3-6,9-10,15-18,20H,7-8,11-14H2,1-2H3,(H,34,35,37,41).

What are the key properties of 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(pyridin-4-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(pyridin-4-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 573.08 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(3-chloro-4-fluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-(pyridin-4-ylmethylidene)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 67265107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).