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

C27H29FN8O — CID 167058161

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

2-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 167058161) has the molecular formula C27H29FN8O and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• PubChem CID: 167058161
• Molecular Formula: C27H29FN8O
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.24
• IUPAC Name: 2-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• SMILES: COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(C)cc(Nc5cc(C)[nH]n5)n4)cn2)C3)cc1F
• InChI: InChI=1S/C27H29FN8O/c1-16-8-24(31-25-9-17(2)33-34-25)32-27(30-16)19-5-7-26(29-12-19)35-14-20-11-21(15-35)36(20)13-18-4-6-23(37-3)22(28)10-18/h4-10,12,20-21H,11,13-15H2,1-3H3,(H2,30,31,32,33,34)
• InChIKey: VIADUNYLHSGNHJ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 167058161) is 2-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

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

The canonical SMILES for 2-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(C)cc(Nc5cc(C)[nH]n5)n4)cn2)C3)cc1F.

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

The InChIKey is VIADUNYLHSGNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O/c1-16-8-24(31-25-9-17(2)33-34-25)32-27(30-16)19-5-7-26(29-12-19)35-14-20-11-21(15-35)36(20)13-18-4-6-23(37-3)22(28)10-18/h4-10,12,20-21H,11,13-15H2,1-3H3,(H2,30,31,32,33,34).

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

2-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 500.58 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-[(3-fluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 167058161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).