2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-4-amine

C28H28FN11 — CID 167058268

About 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-4-amine

2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-4-amine (PubChem CID 167058268) has the molecular formula C28H28FN11 and a molecular weight of 537.61 g/mol. Its IUPAC name is 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-4-amine
• PubChem CID: 167058268
• Molecular Formula: C28H28FN11
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.25
• IUPAC Name: 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-4-amine
• SMILES: Cc1cc(Nc2cnn(C)c2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(-n4cc(F)cn4)nc3)nc2)n1
• InChI: InChI=1S/C28H28FN11/c1-18-7-25(35-22-12-32-37(2)15-22)36-28(34-18)20-4-6-26(31-10-20)38-16-23-8-24(17-38)39(23)13-19-3-5-27(30-9-19)40-14-21(29)11-33-40/h3-7,9-12,14-15,23-24H,8,13,16-17H2,1-2H3,(H,34,35,36)
• InChIKey: UUDOGDRCGGYUAI-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 105.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-4-amine (CID 167058268) is 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-4-amine.

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

The canonical SMILES for 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-4-amine is Cc1cc(Nc2cnn(C)c2)nc(-c2ccc(N3CC4CC(C3)N4Cc3ccc(-n4cc(F)cn4)nc3)nc2)n1.

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

The InChIKey is UUDOGDRCGGYUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN11/c1-18-7-25(35-22-12-32-37(2)15-22)36-28(34-18)20-4-6-26(31-10-20)38-16-23-8-24(17-38)39(23)13-19-3-5-27(30-9-19)40-14-21(29)11-33-40/h3-7,9-12,14-15,23-24H,8,13,16-17H2,1-2H3,(H,34,35,36).

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

2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 537.61 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-[[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 167058268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).