1-[7-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one

C28H28FN9O2 — CID 167247687

About 1-[7-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one

1-[7-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one (PubChem CID 167247687) has the molecular formula C28H28FN9O2 and a molecular weight of 541.59 g/mol. Its IUPAC name is 1-[7-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one
• PubChem CID: 167247687
• Molecular Formula: C28H28FN9O2
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.23
• IUPAC Name: 1-[7-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)CC12CC2
• InChI: InChI=1S/C28H28FN9O2/c1-4-24(39)38-12-11-37(17-28(38)8-9-28)25-21(15-31-26(35-25)34-20-14-32-36(3)16-20)19-5-6-23(22(29)13-19)40-27-30-10-7-18(2)33-27/h4-7,10,13-16H,1,8-9,11-12,17H2,2-3H3,(H,31,34,35)
• InChIKey: IUDLFITUOQJSGH-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 114.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
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 1-[7-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one (CID 167247687) is 1-[7-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(Nc3cnn(C)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)CC12CC2.

What is the InChIKey of 1-[7-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one?

The InChIKey is IUDLFITUOQJSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN9O2/c1-4-24(39)38-12-11-37(17-28(38)8-9-28)25-21(15-31-26(35-25)34-20-14-32-36(3)16-20)19-5-6-23(22(29)13-19)40-27-30-10-7-18(2)33-27/h4-7,10,13-16H,1,8-9,11-12,17H2,2-3H3,(H,31,34,35).

What are the key properties of 1-[7-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one?

1-[7-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one has a molecular weight of 541.59 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octan-4-yl]prop-2-en-1-one is sourced from PubChem (CID 167247687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).