4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine

C23H26FN7 — CID 68985183

About 4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine

4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine (PubChem CID 68985183) has the molecular formula C23H26FN7 and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 68985183
• Molecular Formula: C23H26FN7
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.22
• IUPAC Name: 4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine
• SMILES: CN(C)c1ccc(-c2ccnc(Nc3ccc(N4C[C@@H]5C[C@H]4CN5C)c(F)c3)n2)cn1
• InChI: InChI=1S/C23H26FN7/c1-29(2)22-7-4-15(12-26-22)20-8-9-25-23(28-20)27-16-5-6-21(19(24)10-16)31-14-17-11-18(31)13-30(17)3/h4-10,12,17-18H,11,13-14H2,1-3H3,(H,25,27,28)/t17-,18-/m0/s1
• InChIKey: XJRIYWBFLYYVCK-ROUUACIJSA-N
• XLogP: 3.38
• TPSA: 60.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine (CID 68985183) is 4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine is CN(C)c1ccc(-c2ccnc(Nc3ccc(N4C[C@@H]5C[C@H]4CN5C)c(F)c3)n2)cn1.

What is the InChIKey of 4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine?

The InChIKey is XJRIYWBFLYYVCK-ROUUACIJSA-N. The full InChI is InChI=1S/C23H26FN7/c1-29(2)22-7-4-15(12-26-22)20-8-9-25-23(28-20)27-16-5-6-21(19(24)10-16)31-14-17-11-18(31)13-30(17)3/h4-10,12,17-18H,11,13-14H2,1-3H3,(H,25,27,28)/t17-,18-/m0/s1.

What are the key properties of 4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine?

4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine has a molecular weight of 419.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(dimethylamino)-3-pyridinyl]-N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 68985183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).