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

C28H31N7 — CID 164994618

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

3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(3-methylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 164994618) has the molecular formula C28H31N7 and a molecular weight of 465.61 g/mol. Its IUPAC name is 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(3-methylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

• Compound Name: 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(3-methylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
• PubChem CID: 164994618
• Molecular Formula: C28H31N7
• Molecular Weight: 465.61 g/mol
• Exact Mass: 465.26
• IUPAC Name: 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(3-methylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
• SMILES: Cc1cccc(CN2C3CC2CN(c2ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn2)C3)c1
• InChI: InChI=1S/C28H31N7/c1-18-5-4-6-21(9-18)15-35-25-13-26(35)17-34(16-25)27-8-7-22(14-29-27)28-30-19(2)10-23(31-28)12-24-11-20(3)32-33-24/h4-11,14,25-26H,12-13,15-17H2,1-3H3,(H,32,33)
• InChIKey: ZTRROUSAACSMQU-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.61
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(3-methylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 164994618) is 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(3-methylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.

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

The canonical SMILES for 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(3-methylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is Cc1cccc(CN2C3CC2CN(c2ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn2)C3)c1.

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

The InChIKey is ZTRROUSAACSMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7/c1-18-5-4-6-21(9-18)15-35-25-13-26(35)17-34(16-25)27-8-7-22(14-29-27)28-30-19(2)10-23(31-28)12-24-11-20(3)32-33-24/h4-11,14,25-26H,12-13,15-17H2,1-3H3,(H,32,33).

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

3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(3-methylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 465.61 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(3-methylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 164994618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).