N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide

C32H30FN9O2 — CID 167247991

About N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide

N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 167247991) has the molecular formula C32H30FN9O2 and a molecular weight of 591.65 g/mol. Its IUPAC name is N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
• PubChem CID: 167247991
• Molecular Formula: C32H30FN9O2
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.25
• IUPAC Name: N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2nc(Nc3cnn(C4CCN(C)C4)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)c1
• InChI: InChI=1S/C32H30FN9O2/c1-4-29(43)38-23-7-5-6-22(14-23)30-26(21-8-9-28(27(33)15-21)44-32-34-12-10-20(2)37-32)17-35-31(40-30)39-24-16-36-42(18-24)25-11-13-41(3)19-25/h4-10,12,14-18,25H,1,11,13,19H2,2-3H3,(H,38,43)(H,35,39,40)
• InChIKey: YUNJWPUFIDMAFS-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
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-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 167247991) is N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Nc3cnn(C4CCN(C)C4)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)c1.

What is the InChIKey of N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide?

The InChIKey is YUNJWPUFIDMAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN9O2/c1-4-29(43)38-23-7-5-6-22(14-23)30-26(21-8-9-28(27(33)15-21)44-32-34-12-10-20(2)37-32)17-35-31(40-30)39-24-16-36-42(18-24)25-11-13-41(3)19-25/h4-10,12,14-18,25H,1,11,13,19H2,2-3H3,(H,38,43)(H,35,39,40).

What are the key properties of N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide?

N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 591.65 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 167247991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).