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

C27H30N8 — CID 164963576

About 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(5-methyl-2-pyridinyl)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-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 164963576) has the molecular formula C27H30N8 and a molecular weight of 466.59 g/mol. Its IUPAC name is 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(5-methyl-2-pyridinyl)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-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
• PubChem CID: 164963576
• Molecular Formula: C27H30N8
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.26
• IUPAC Name: 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
• SMILES: Cc1ccc(CN2C3CC2CN(c2ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn2)C3)nc1
• InChI: InChI=1S/C27H30N8/c1-17-4-6-21(28-12-17)14-35-24-11-25(35)16-34(15-24)26-7-5-20(13-29-26)27-30-18(2)8-22(31-27)10-23-9-19(3)32-33-23/h4-9,12-13,24-25H,10-11,14-16H2,1-3H3,(H,32,33)
• InChIKey: SXUBULKOWOUKTF-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(5-methyl-2-pyridinyl)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-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 164963576) is 3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-6-[(5-methyl-2-pyridinyl)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-[(5-methyl-2-pyridinyl)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-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is Cc1ccc(CN2C3CC2CN(c2ccc(-c4nc(C)cc(Cc5cc(C)[nH]n5)n4)cn2)C3)nc1.

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

The InChIKey is SXUBULKOWOUKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8/c1-17-4-6-21(28-12-17)14-35-24-11-25(35)16-34(15-24)26-7-5-20(13-29-26)27-30-18(2)8-22(31-27)10-23-9-19(3)32-33-23/h4-9,12-13,24-25H,10-11,14-16H2,1-3H3,(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-[(5-methyl-2-pyridinyl)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-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 466.59 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(5-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 164963576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).