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

C28H37FN6O — CID 167595452

About 3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]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]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol (PubChem CID 167595452) has the molecular formula C28H37FN6O and a molecular weight of 492.64 g/mol. Its IUPAC name is 3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]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]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol
• PubChem CID: 167595452
• Molecular Formula: C28H37FN6O
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.30
• IUPAC Name: 3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol
• SMILES: Cc1cnc(Cc2ccc(N3CCC4(CC3)CN(CCCO)C4)c(F)c2)nc1-c1cnn(C(C)C)c1
• InChI: InChI=1S/C28H37FN6O/c1-20(2)35-17-23(16-31-35)27-21(3)15-30-26(32-27)14-22-5-6-25(24(29)13-22)34-10-7-28(8-11-34)18-33(19-28)9-4-12-36/h5-6,13,15-17,20,36H,4,7-12,14,18-19H2,1-3H3
• InChIKey: JYLHXWWMZIDHCS-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]methyl]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]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol (CID 167595452) is 3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]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]methyl]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]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol is Cc1cnc(Cc2ccc(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]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol?

The InChIKey is JYLHXWWMZIDHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O/c1-20(2)35-17-23(16-31-35)27-21(3)15-30-26(32-27)14-22-5-6-25(24(29)13-22)34-10-7-28(8-11-34)18-33(19-28)9-4-12-36/h5-6,13,15-17,20,36H,4,7-12,14,18-19H2,1-3H3.

What are the key properties of 3-[7-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]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]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol has a molecular weight of 492.64 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]methyl]phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-ol is sourced from PubChem (CID 167595452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).