(4S)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexanamide

C29H35FN8O2 — CID 156531790

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

(4S)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexanamide (PubChem CID 156531790) has the molecular formula C29H35FN8O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is (4S)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexanamide.

Molecular Properties

• Compound Name: (4S)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexanamide
• PubChem CID: 156531790
• Molecular Formula: C29H35FN8O2
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.29
• IUPAC Name: (4S)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexanamide
• SMILES: CC(C)[C@H](CCC(N)=O)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
• InChI: InChI=1S/C29H35FN8O2/c1-18(2)23(6-8-25(31)39)38-14-29(15-38)9-10-37(13-29)27-28(36-35-17-34-27)40-24-7-5-20(30)11-21(24)22-12-32-16-33-26(22)19-3-4-19/h5,7,11-12,16-19,23H,3-4,6,8-10,13-15H2,1-2H3,(H2,31,39)/t23-/m0/s1
• InChIKey: ONCIPTNPPSWVQS-QHCPKHFHSA-N
• XLogP: 3.94
• TPSA: 123.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexanamide (CID 156531790) is (4S)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexanamide.

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

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

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

The InChIKey is ONCIPTNPPSWVQS-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H35FN8O2/c1-18(2)23(6-8-25(31)39)38-14-29(15-38)9-10-37(13-29)27-28(36-35-17-34-27)40-24-7-5-20(30)11-21(24)22-12-32-16-33-26(22)19-3-4-19/h5,7,11-12,16-19,23H,3-4,6,8-10,13-15H2,1-2H3,(H2,31,39)/t23-/m0/s1.

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

(4S)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexanamide has a molecular weight of 546.65 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexanamide is sourced from PubChem (CID 156531790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).