N-[4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide

C28H30N8O3 — CID 141489632

About N-[4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide

N-[4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide (PubChem CID 141489632) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is N-[4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide
• PubChem CID: 141489632
• Molecular Formula: C28H30N8O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: N-[4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1N1CCOCC1
• InChI: InChI=1S/C28H30N8O3/c1-4-27(37)31-22-17-23(25(38-3)18-24(22)36-13-15-39-16-14-36)32-28-29-11-9-26(33-28)30-20-8-6-5-7-19(20)21-10-12-35(2)34-21/h4-12,17-18H,1,13-16H2,2-3H3,(H,31,37)(H2,29,30,32,33)
• InChIKey: PCNKRRODCJPOJJ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 118.46 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	526.60
LogP ≤ 5	4.33
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-[4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide (CID 141489632) is N-[4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide.

What is the SMILES notation for N-[4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide?

The canonical SMILES for N-[4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1N1CCOCC1.

What is the InChIKey of N-[4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide?

The InChIKey is PCNKRRODCJPOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3/c1-4-27(37)31-22-17-23(25(38-3)18-24(22)36-13-15-39-16-14-36)32-28-29-11-9-26(33-28)30-20-8-6-5-7-19(20)21-10-12-35(2)34-21/h4-12,17-18H,1,13-16H2,2-3H3,(H,31,37)(H2,29,30,32,33).

What are the key properties of N-[4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide?

N-[4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 526.60 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-5-[[4-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 141489632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).