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

C31H41FN8O — CID 156531812

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

(5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-amine (PubChem CID 156531812) has the molecular formula C31H41FN8O and a molecular weight of 560.72 g/mol. Its IUPAC name is (5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-amine.

Molecular Properties

• Compound Name: (5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-amine
• PubChem CID: 156531812
• Molecular Formula: C31H41FN8O
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.34
• IUPAC Name: (5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-amine
• SMILES: CC(C)[C@@H](CCC(C)(C)N)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
• InChI: InChI=1S/C31H41FN8O/c1-20(2)25(9-10-30(3,4)33)40-16-31(17-40)11-12-39(15-31)28-29(38-37-19-36-28)41-26-8-7-22(32)13-23(26)24-14-34-18-35-27(24)21-5-6-21/h7-8,13-14,18-21,25H,5-6,9-12,15-17,33H2,1-4H3/t25-/m1/s1
• InChIKey: QKIUANDYULVCFE-RUZDIDTESA-N
• XLogP: 5.19
• TPSA: 106.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-amine (CID 156531812) is (5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-amine.

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

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

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

The InChIKey is QKIUANDYULVCFE-RUZDIDTESA-N. The full InChI is InChI=1S/C31H41FN8O/c1-20(2)25(9-10-30(3,4)33)40-16-31(17-40)11-12-39(15-31)28-29(38-37-19-36-28)41-26-8-7-22(32)13-23(26)24-14-34-18-35-27(24)21-5-6-21/h7-8,13-14,18-21,25H,5-6,9-12,15-17,33H2,1-4H3/t25-/m1/s1.

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

(5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-amine has a molecular weight of 560.72 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-amine is sourced from PubChem (CID 156531812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).