3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol

C27H36FN7O — CID 167188035

About 3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol

3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol (PubChem CID 167188035) has the molecular formula C27H36FN7O and a molecular weight of 493.63 g/mol. Its IUPAC name is 3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol
• PubChem CID: 167188035
• Molecular Formula: C27H36FN7O
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.30
• IUPAC Name: 3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol
• SMILES: Cc1cnc(Nc2ccc(N3CCC4(CC3)CN(CCCO)C4)c(F)c2)nc1-c1cnn(C(C)C)c1
• InChI: InChI=1S/C27H36FN7O/c1-19(2)35-16-21(15-30-35)25-20(3)14-29-26(32-25)31-22-5-6-24(23(28)13-22)34-10-7-27(8-11-34)17-33(18-27)9-4-12-36/h5-6,13-16,19,36H,4,7-12,17-18H2,1-3H3,(H,29,31,32)
• InChIKey: FGOFPUBEVNSSGF-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 82.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol?

The IUPAC name of 3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol (CID 167188035) is 3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol.

What is the SMILES notation for 3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol?

The canonical SMILES for 3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol is Cc1cnc(Nc2ccc(N3CCC4(CC3)CN(CCCO)C4)c(F)c2)nc1-c1cnn(C(C)C)c1.

What is the InChIKey of 3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol?

The InChIKey is FGOFPUBEVNSSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7O/c1-19(2)35-16-21(15-30-35)25-20(3)14-29-26(32-25)31-22-5-6-24(23(28)13-22)34-10-7-27(8-11-34)17-33(18-27)9-4-12-36/h5-6,13-16,19,36H,4,7-12,17-18H2,1-3H3,(H,29,31,32).

What are the key properties of 3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol?

3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol has a molecular weight of 493.63 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol is sourced from PubChem (CID 167188035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).