3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-[(2,6-difluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C27H25ClF2N6O — CID 155270938

About 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-[(2,6-difluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-[(2,6-difluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 155270938) has the molecular formula C27H25ClF2N6O and a molecular weight of 522.99 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-[(2,6-difluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-[(2,6-difluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 155270938
• Molecular Formula: C27H25ClF2N6O
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.17
• IUPAC Name: 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-[(2,6-difluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
• SMILES: O=C(NCc1c(F)cccc1F)N1C2CCC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ncccn13)C2
• InChI: InChI=1S/C27H25ClF2N6O/c28-18-7-5-17(6-8-18)25-24(35-12-2-11-31-26(35)33-25)16-34-14-19-9-10-20(15-34)36(19)27(37)32-13-21-22(29)3-1-4-23(21)30/h1-8,11-12,19-20H,9-10,13-16H2,(H,32,37)
• InChIKey: YGKMKWLSSJDJDH-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-[(2,6-difluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

The IUPAC name of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-[(2,6-difluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 155270938) is 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-[(2,6-difluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

What is the SMILES notation for 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-[(2,6-difluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

The canonical SMILES for 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-[(2,6-difluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is O=C(NCc1c(F)cccc1F)N1C2CCC1CN(Cc1c(-c3ccc(Cl)cc3)nc3ncccn13)C2.

What is the InChIKey of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-[(2,6-difluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

The InChIKey is YGKMKWLSSJDJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N6O/c28-18-7-5-17(6-8-18)25-24(35-12-2-11-31-26(35)33-25)16-34-14-19-9-10-20(15-34)36(19)27(37)32-13-21-22(29)3-1-4-23(21)30/h1-8,11-12,19-20H,9-10,13-16H2,(H,32,37).

What are the key properties of 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-[(2,6-difluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-[(2,6-difluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 522.99 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-N-[(2,6-difluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 155270938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).