[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-8-oxa-3,10-diazabicyclo[4.3.1]decan-10-yl]-(3-fluoro-6-methoxy-2-pyridinyl)methanone

C27H26ClFN6O3 — CID 146602416

About [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-8-oxa-3,10-diazabicyclo[4.3.1]decan-10-yl]-(3-fluoro-6-methoxy-2-pyridinyl)methanone

[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-8-oxa-3,10-diazabicyclo[4.3.1]decan-10-yl]-(3-fluoro-6-methoxy-2-pyridinyl)methanone (PubChem CID 146602416) has the molecular formula C27H26ClFN6O3 and a molecular weight of 537.00 g/mol. Its IUPAC name is [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-8-oxa-3,10-diazabicyclo[4.3.1]decan-10-yl]-(3-fluoro-6-methoxy-2-pyridinyl)methanone.

Molecular Properties

• Compound Name: [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-8-oxa-3,10-diazabicyclo[4.3.1]decan-10-yl]-(3-fluoro-6-methoxy-2-pyridinyl)methanone
• PubChem CID: 146602416
• Molecular Formula: C27H26ClFN6O3
• Molecular Weight: 537.00 g/mol
• Exact Mass: 536.17
• IUPAC Name: [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-8-oxa-3,10-diazabicyclo[4.3.1]decan-10-yl]-(3-fluoro-6-methoxy-2-pyridinyl)methanone
• SMILES: COc1ccc(F)c(C(=O)N2C3CCN(Cc4c(-c5ccc(Cl)cc5)nc5ncccn45)CC2COC3)n1
• InChI: InChI=1S/C27H26ClFN6O3/c1-37-23-8-7-21(29)25(31-23)26(36)35-19-9-12-33(13-20(35)16-38-15-19)14-22-24(17-3-5-18(28)6-4-17)32-27-30-10-2-11-34(22)27/h2-8,10-11,19-20H,9,12-16H2,1H3
• InChIKey: TUPUGKCVCFZDOC-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 85.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.00
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-8-oxa-3,10-diazabicyclo[4.3.1]decan-10-yl]-(3-fluoro-6-methoxy-2-pyridinyl)methanone?

The IUPAC name of [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-8-oxa-3,10-diazabicyclo[4.3.1]decan-10-yl]-(3-fluoro-6-methoxy-2-pyridinyl)methanone (CID 146602416) is [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-8-oxa-3,10-diazabicyclo[4.3.1]decan-10-yl]-(3-fluoro-6-methoxy-2-pyridinyl)methanone.

What is the SMILES notation for [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-8-oxa-3,10-diazabicyclo[4.3.1]decan-10-yl]-(3-fluoro-6-methoxy-2-pyridinyl)methanone?

The canonical SMILES for [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-8-oxa-3,10-diazabicyclo[4.3.1]decan-10-yl]-(3-fluoro-6-methoxy-2-pyridinyl)methanone is COc1ccc(F)c(C(=O)N2C3CCN(Cc4c(-c5ccc(Cl)cc5)nc5ncccn45)CC2COC3)n1.

What is the InChIKey of [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-8-oxa-3,10-diazabicyclo[4.3.1]decan-10-yl]-(3-fluoro-6-methoxy-2-pyridinyl)methanone?

The InChIKey is TUPUGKCVCFZDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O3/c1-37-23-8-7-21(29)25(31-23)26(36)35-19-9-12-33(13-20(35)16-38-15-19)14-22-24(17-3-5-18(28)6-4-17)32-27-30-10-2-11-34(22)27/h2-8,10-11,19-20H,9,12-16H2,1H3.

What are the key properties of [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-8-oxa-3,10-diazabicyclo[4.3.1]decan-10-yl]-(3-fluoro-6-methoxy-2-pyridinyl)methanone?

[3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-8-oxa-3,10-diazabicyclo[4.3.1]decan-10-yl]-(3-fluoro-6-methoxy-2-pyridinyl)methanone has a molecular weight of 537.00 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]-8-oxa-3,10-diazabicyclo[4.3.1]decan-10-yl]-(3-fluoro-6-methoxy-2-pyridinyl)methanone is sourced from PubChem (CID 146602416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).