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

C24H33FN8O — CID 141246970

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

N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(5-morpholin-4-ylpiperazin-2-yl)pyrimidin-2-amine (PubChem CID 141246970) has the molecular formula C24H33FN8O and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(5-morpholin-4-ylpiperazin-2-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(5-morpholin-4-ylpiperazin-2-yl)pyrimidin-2-amine
• PubChem CID: 141246970
• Molecular Formula: C24H33FN8O
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.28
• IUPAC Name: N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(5-morpholin-4-ylpiperazin-2-yl)pyrimidin-2-amine
• SMILES: CN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2nccc(C3CNC(N4CCOCC4)CN3)n2)cc1F
• InChI: InChI=1S/C24H33FN8O/c1-31-14-18-11-17(31)15-33(18)22-3-2-16(10-19(22)25)29-24-26-5-4-20(30-24)21-12-28-23(13-27-21)32-6-8-34-9-7-32/h2-5,10,17-18,21,23,27-28H,6-9,11-15H2,1H3,(H,26,29,30)/t17-,18-,21?,23?/m0/s1
• InChIKey: NMXSWOPBRTUWTC-OWEMIBQUSA-N
• XLogP: 1.14
• TPSA: 80.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(5-morpholin-4-ylpiperazin-2-yl)pyrimidin-2-amine (CID 141246970) is N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(5-morpholin-4-ylpiperazin-2-yl)pyrimidin-2-amine.

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

The canonical SMILES for N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(5-morpholin-4-ylpiperazin-2-yl)pyrimidin-2-amine is CN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2nccc(C3CNC(N4CCOCC4)CN3)n2)cc1F.

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

The InChIKey is NMXSWOPBRTUWTC-OWEMIBQUSA-N. The full InChI is InChI=1S/C24H33FN8O/c1-31-14-18-11-17(31)15-33(18)22-3-2-16(10-19(22)25)29-24-26-5-4-20(30-24)21-12-28-23(13-27-21)32-6-8-34-9-7-32/h2-5,10,17-18,21,23,27-28H,6-9,11-15H2,1H3,(H,26,29,30)/t17-,18-,21?,23?/m0/s1.

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

N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(5-morpholin-4-ylpiperazin-2-yl)pyrimidin-2-amine has a molecular weight of 468.58 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(5-morpholin-4-ylpiperazin-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 141246970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).