N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide

C28H36N8O3 — CID 121269181

About N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide

N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide (PubChem CID 121269181) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide
• PubChem CID: 121269181
• Molecular Formula: C28H36N8O3
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.29
• IUPAC Name: N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C)c(-n3cc(CN4CC(O)C4)c(C)n3)n2)c(OC)cc1N1CCCCC1
• InChI: InChI=1S/C28H36N8O3/c1-5-26(38)30-22-11-23(25(39-4)12-24(22)35-9-7-6-8-10-35)31-28-29-13-18(2)27(32-28)36-15-20(19(3)33-36)14-34-16-21(37)17-34/h5,11-13,15,21,37H,1,6-10,14,16-17H2,2-4H3,(H,30,38)(H,29,31,32)
• InChIKey: OEHZVYDQIXZQKW-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 120.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide (CID 121269181) is N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C)c(-n3cc(CN4CC(O)C4)c(C)n3)n2)c(OC)cc1N1CCCCC1.

What is the InChIKey of N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide?

The InChIKey is OEHZVYDQIXZQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-5-26(38)30-22-11-23(25(39-4)12-24(22)35-9-7-6-8-10-35)31-28-29-13-18(2)27(32-28)36-15-20(19(3)33-36)14-34-16-21(37)17-34/h5,11-13,15,21,37H,1,6-10,14,16-17H2,2-4H3,(H,30,38)(H,29,31,32).

What are the key properties of N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide?

N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide has a molecular weight of 532.65 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-piperidin-1-ylphenyl]prop-2-enamide is sourced from PubChem (CID 121269181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).