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

C27H34N8O4 — CID 121269133

About N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-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-morpholin-4-ylphenyl]prop-2-enamide (PubChem CID 121269133) has the molecular formula C27H34N8O4 and a molecular weight of 534.62 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-morpholin-4-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-morpholin-4-ylphenyl]prop-2-enamide
• PubChem CID: 121269133
• Molecular Formula: C27H34N8O4
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.27
• IUPAC Name: N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C)c(-n3cc(CN4CC(O)C4)c(C)n3)n2)c(OC)cc1N1CCOCC1
• InChI: InChI=1S/C27H34N8O4/c1-5-25(37)29-21-10-22(24(38-4)11-23(21)34-6-8-39-9-7-34)30-27-28-12-17(2)26(31-27)35-14-19(18(3)32-35)13-33-15-20(36)16-33/h5,10-12,14,20,36H,1,6-9,13,15-16H2,2-4H3,(H,29,37)(H,28,30,31)
• InChIKey: NYYGZYRBRHFTPS-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 129.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-morpholin-4-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-morpholin-4-ylphenyl]prop-2-enamide (CID 121269133) is N-[5-[[4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylpyrazol-1-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxy-2-morpholin-4-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-morpholin-4-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-morpholin-4-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C)c(-n3cc(CN4CC(O)C4)c(C)n3)n2)c(OC)cc1N1CCOCC1.

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-morpholin-4-ylphenyl]prop-2-enamide?

The InChIKey is NYYGZYRBRHFTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O4/c1-5-25(37)29-21-10-22(24(38-4)11-23(21)34-6-8-39-9-7-34)30-27-28-12-17(2)26(31-27)35-14-19(18(3)32-35)13-33-15-20(36)16-33/h5,10-12,14,20,36H,1,6-9,13,15-16H2,2-4H3,(H,29,37)(H,28,30,31).

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-morpholin-4-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-morpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 534.62 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 11 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-morpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 121269133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).