N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

C28H38FN7 — CID 167188123

About N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 167188123) has the molecular formula C28H38FN7 and a molecular weight of 491.66 g/mol. Its IUPAC name is N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
• PubChem CID: 167188123
• Molecular Formula: C28H38FN7
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.32
• IUPAC Name: N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
• SMILES: CCCCN1CC2(CCN(c3ccc(Nc4ncc(C)c(-c5cnn(C(C)C)c5)n4)cc3F)CC2)C1
• InChI: InChI=1S/C28H38FN7/c1-5-6-11-34-18-28(19-34)9-12-35(13-10-28)25-8-7-23(14-24(25)29)32-27-30-15-21(4)26(33-27)22-16-31-36(17-22)20(2)3/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,30,32,33)
• InChIKey: KWDPJGXAUWAFLX-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 62.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?

The IUPAC name of N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (CID 167188123) is N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

What is the SMILES notation for N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?

The canonical SMILES for N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is CCCCN1CC2(CCN(c3ccc(Nc4ncc(C)c(-c5cnn(C(C)C)c5)n4)cc3F)CC2)C1.

What is the InChIKey of N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?

The InChIKey is KWDPJGXAUWAFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN7/c1-5-6-11-34-18-28(19-34)9-12-35(13-10-28)25-8-7-23(14-24(25)29)32-27-30-15-21(4)26(33-27)22-16-31-36(17-22)20(2)3/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,30,32,33).

What are the key properties of N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?

N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 491.66 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-butyl-2,7-diazaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 167188123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).