N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C29H34N6O2 — CID 129064188

About N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 129064188) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 129064188
• Molecular Formula: C29H34N6O2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.27
• IUPAC Name: N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(C4CCN(C5COC5)CC4)cc3C)ncc2C)c1
• InChI: InChI=1S/C29H34N6O2/c1-4-27(36)31-23-6-5-7-24(15-23)32-28-20(3)16-30-29(34-28)33-26-9-8-22(14-19(26)2)21-10-12-35(13-11-21)25-17-37-18-25/h4-9,14-16,21,25H,1,10-13,17-18H2,2-3H3,(H,31,36)(H2,30,32,33,34)
• InChIKey: LVVIEIKDXWSTGR-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 129064188) is N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(C4CCN(C5COC5)CC4)cc3C)ncc2C)c1.

What is the InChIKey of N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is LVVIEIKDXWSTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-4-27(36)31-23-6-5-7-24(15-23)32-28-20(3)16-30-29(34-28)33-26-9-8-22(14-19(26)2)21-10-12-35(13-11-21)25-17-37-18-25/h4-9,14-16,21,25H,1,10-13,17-18H2,2-3H3,(H,31,36)(H2,30,32,33,34).

What are the key properties of N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 498.63 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 129064188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).