[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone

C29H32FN7O2 — CID 59274902

About [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone

[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone (PubChem CID 59274902) has the molecular formula C29H32FN7O2 and a molecular weight of 529.62 g/mol. Its IUPAC name is [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone
• PubChem CID: 59274902
• Molecular Formula: C29H32FN7O2
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.26
• IUPAC Name: [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone
• SMILES: Cc1cc(CN(C)C2CCN(C(=O)c3ccc(Nc4nccc(Nc5ccc(F)c(C)c5)n4)cc3)CC2)no1
• InChI: InChI=1S/C29H32FN7O2/c1-19-16-23(8-9-26(19)30)32-27-10-13-31-29(34-27)33-22-6-4-21(5-7-22)28(38)37-14-11-25(12-15-37)36(3)18-24-17-20(2)39-35-24/h4-10,13,16-17,25H,11-12,14-15,18H2,1-3H3,(H2,31,32,33,34)
• InChIKey: LHIGVIDAZBKHFH-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 99.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone?

The IUPAC name of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone (CID 59274902) is [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone.

What is the SMILES notation for [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone?

The canonical SMILES for [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone is Cc1cc(CN(C)C2CCN(C(=O)c3ccc(Nc4nccc(Nc5ccc(F)c(C)c5)n4)cc3)CC2)no1.

What is the InChIKey of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone?

The InChIKey is LHIGVIDAZBKHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O2/c1-19-16-23(8-9-26(19)30)32-27-10-13-31-29(34-27)33-22-6-4-21(5-7-22)28(38)37-14-11-25(12-15-37)36(3)18-24-17-20(2)39-35-24/h4-10,13,16-17,25H,11-12,14-15,18H2,1-3H3,(H2,31,32,33,34).

What are the key properties of [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone?

[4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone has a molecular weight of 529.62 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]phenyl]-[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 59274902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).