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

C33H37N11O — CID 167058248

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

6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrimidin-4-amine (PubChem CID 167058248) has the molecular formula C33H37N11O and a molecular weight of 603.74 g/mol. Its IUPAC name is 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrimidin-4-amine
• PubChem CID: 167058248
• Molecular Formula: C33H37N11O
• Molecular Weight: 603.74 g/mol
• Exact Mass: 603.32
• IUPAC Name: 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrimidin-4-amine
• SMILES: Cc1cc(Nc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(-c4ccnn4C4CCCCO4)nc3)nc2)n1
• InChI: InChI=1S/C33H37N11O/c1-21-13-29(38-30-14-22(2)40-41-30)39-33(37-21)24-7-9-31(35-17-24)42-19-25-15-26(20-42)43(25)18-23-6-8-27(34-16-23)28-10-11-36-44(28)32-5-3-4-12-45-32/h6-11,13-14,16-17,25-26,32H,3-5,12,15,18-20H2,1-2H3,(H2,37,38,39,40,41)
• InChIKey: JMMPQYBKUSEZIU-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 125.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.74
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrimidin-4-amine (CID 167058248) is 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrimidin-4-amine.

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

The canonical SMILES for 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrimidin-4-amine is Cc1cc(Nc2cc(C)[nH]n2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(-c4ccnn4C4CCCCO4)nc3)nc2)n1.

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

The InChIKey is JMMPQYBKUSEZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N11O/c1-21-13-29(38-30-14-22(2)40-41-30)39-33(37-21)24-7-9-31(35-17-24)42-19-25-15-26(20-42)43(25)18-23-6-8-27(34-16-23)28-10-11-36-44(28)32-5-3-4-12-45-32/h6-11,13-14,16-17,25-26,32H,3-5,12,15,18-20H2,1-2H3,(H2,37,38,39,40,41).

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

6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrimidin-4-amine has a molecular weight of 603.74 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-(5-methyl-1H-pyrazol-3-yl)-2-[6-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 167058248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).