(4R)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexanamide

C30H37FN8O2 — CID 156531793

About (4R)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexanamide

(4R)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexanamide (PubChem CID 156531793) has the molecular formula C30H37FN8O2 and a molecular weight of 560.68 g/mol. Its IUPAC name is (4R)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexanamide.

Molecular Properties

• Compound Name: (4R)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexanamide
• PubChem CID: 156531793
• Molecular Formula: C30H37FN8O2
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.30
• IUPAC Name: (4R)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexanamide
• SMILES: CNC(=O)CC[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
• InChI: InChI=1S/C30H37FN8O2/c1-19(2)24(7-9-26(40)32-3)39-15-30(16-39)10-11-38(14-30)28-29(37-36-18-35-28)41-25-8-6-21(31)12-22(25)23-13-33-17-34-27(23)20-4-5-20/h6,8,12-13,17-20,24H,4-5,7,9-11,14-16H2,1-3H3,(H,32,40)/t24-/m1/s1
• InChIKey: WBULQNFTJPOIQV-XMMPIXPASA-N
• XLogP: 4.20
• TPSA: 109.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexanamide?

The IUPAC name of (4R)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexanamide (CID 156531793) is (4R)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexanamide.

What is the SMILES notation for (4R)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexanamide?

The canonical SMILES for (4R)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexanamide is CNC(=O)CC[C@H](C(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1.

What is the InChIKey of (4R)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexanamide?

The InChIKey is WBULQNFTJPOIQV-XMMPIXPASA-N. The full InChI is InChI=1S/C30H37FN8O2/c1-19(2)24(7-9-26(40)32-3)39-15-30(16-39)10-11-38(14-30)28-29(37-36-18-35-28)41-25-8-6-21(31)12-22(25)23-13-33-17-34-27(23)20-4-5-20/h6,8,12-13,17-20,24H,4-5,7,9-11,14-16H2,1-3H3,(H,32,40)/t24-/m1/s1.

What are the key properties of (4R)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexanamide?

(4R)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexanamide has a molecular weight of 560.68 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-N,5-dimethylhexanamide is sourced from PubChem (CID 156531793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).