N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide

C26H26FN9O2 — CID 167247501

About N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide

N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 167247501) has the molecular formula C26H26FN9O2 and a molecular weight of 515.55 g/mol. Its IUPAC name is N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 167247501
• Molecular Formula: C26H26FN9O2
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.22
• IUPAC Name: N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCN(c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C1
• InChI: InChI=1S/C26H26FN9O2/c1-4-23(37)32-18-8-10-36(15-18)24-20(13-29-25(34-24)33-19-12-30-35(3)14-19)17-5-6-22(21(27)11-17)38-26-28-9-7-16(2)31-26/h4-7,9,11-14,18H,1,8,10,15H2,2-3H3,(H,32,37)(H,29,33,34)/t18-/m0/s1
• InChIKey: TZNHCCCKZXOKMX-SFHVURJKSA-N
• XLogP: 3.53
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	3.53
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-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide (CID 167247501) is N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide.

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

The canonical SMILES for N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCN(c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C1.

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

The InChIKey is TZNHCCCKZXOKMX-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26FN9O2/c1-4-23(37)32-18-8-10-36(15-18)24-20(13-29-25(34-24)33-19-12-30-35(3)14-19)17-5-6-22(21(27)11-17)38-26-28-9-7-16(2)31-26/h4-7,9,11-14,18H,1,8,10,15H2,2-3H3,(H,32,37)(H,29,33,34)/t18-/m0/s1.

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

N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 515.55 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 167247501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).