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

C27H27N9 — CID 164959619

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

6-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]pyridine-3-carbonitrile (PubChem CID 164959619) has the molecular formula C27H27N9 and a molecular weight of 477.58 g/mol. Its IUPAC name is 6-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]pyridine-3-carbonitrile
• PubChem CID: 164959619
• Molecular Formula: C27H27N9
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.24
• IUPAC Name: 6-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]pyridine-3-carbonitrile
• SMILES: Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(C#N)cn3)nc2)n1
• InChI: InChI=1S/C27H27N9/c1-17-7-22(9-23-8-18(2)33-34-23)32-27(31-17)20-4-6-26(30-13-20)35-15-24-10-25(16-35)36(24)14-21-5-3-19(11-28)12-29-21/h3-8,12-13,24-25H,9-10,14-16H2,1-2H3,(H,33,34)
• InChIKey: PVSMAWWTUKIWEM-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 110.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]pyridine-3-carbonitrile (CID 164959619) is 6-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]pyridine-3-carbonitrile is Cc1cc(Cc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(C#N)cn3)nc2)n1.

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

The InChIKey is PVSMAWWTUKIWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9/c1-17-7-22(9-23-8-18(2)33-34-23)32-27(31-17)20-4-6-26(30-13-20)35-15-24-10-25(16-35)36(24)14-21-5-3-19(11-28)12-29-21/h3-8,12-13,24-25H,9-10,14-16H2,1-2H3,(H,33,34).

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

6-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 477.58 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[5-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 164959619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).