6-[(2-fluoro-3-methoxyphenyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

C28H30FN7O — CID 165014643

About 6-[(2-fluoro-3-methoxyphenyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane

6-[(2-fluoro-3-methoxyphenyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 165014643) has the molecular formula C28H30FN7O and a molecular weight of 499.59 g/mol. Its IUPAC name is 6-[(2-fluoro-3-methoxyphenyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

• Compound Name: 6-[(2-fluoro-3-methoxyphenyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
• PubChem CID: 165014643
• Molecular Formula: C28H30FN7O
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.25
• IUPAC Name: 6-[(2-fluoro-3-methoxyphenyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane
• SMILES: COc1cccc(CN2C3CC2CN(c2ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn2)C3)c1F
• InChI: InChI=1S/C28H30FN7O/c1-17-9-21(11-22-10-18(2)33-34-22)32-28(31-17)19-7-8-26(30-13-19)35-15-23-12-24(16-35)36(23)14-20-5-4-6-25(37-3)27(20)29/h4-10,13,23-24H,11-12,14-16H2,1-3H3,(H,33,34)
• InChIKey: LBEMZVQMEIADOP-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluoro-3-methoxyphenyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?

The IUPAC name of 6-[(2-fluoro-3-methoxyphenyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane (CID 165014643) is 6-[(2-fluoro-3-methoxyphenyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane.

What is the SMILES notation for 6-[(2-fluoro-3-methoxyphenyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?

The canonical SMILES for 6-[(2-fluoro-3-methoxyphenyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is COc1cccc(CN2C3CC2CN(c2ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn2)C3)c1F.

What is the InChIKey of 6-[(2-fluoro-3-methoxyphenyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?

The InChIKey is LBEMZVQMEIADOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O/c1-17-9-21(11-22-10-18(2)33-34-22)32-28(31-17)19-7-8-26(30-13-19)35-15-23-12-24(16-35)36(23)14-20-5-4-6-25(37-3)27(20)29/h4-10,13,23-24H,11-12,14-16H2,1-3H3,(H,33,34).

What are the key properties of 6-[(2-fluoro-3-methoxyphenyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane?

6-[(2-fluoro-3-methoxyphenyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 499.59 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-fluoro-3-methoxyphenyl)methyl]-3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 165014643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).