(Z)-2-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-N-methylbut-2-enimidoyl fluoride

C22H29FN6O — CID 153348847

About (Z)-2-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-N-methylbut-2-enimidoyl fluoride

(Z)-2-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-N-methylbut-2-enimidoyl fluoride (PubChem CID 153348847) has the molecular formula C22H29FN6O and a molecular weight of 412.51 g/mol. Its IUPAC name is (Z)-2-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-N-methylbut-2-enimidoyl fluoride.

Molecular Properties

• Compound Name: (Z)-2-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-N-methylbut-2-enimidoyl fluoride
• PubChem CID: 153348847
• Molecular Formula: C22H29FN6O
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.24
• IUPAC Name: (Z)-2-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-N-methylbut-2-enimidoyl fluoride
• SMILES: C/C=C(C(\F)=N\C)/c1ccc(-c2cnc(N3CCC(NC(C)(C)C)C3)nn2)c(O)c1
• InChI: InChI=1S/C22H29FN6O/c1-6-16(20(23)24-5)14-7-8-17(19(30)11-14)18-12-25-21(28-27-18)29-10-9-15(13-29)26-22(2,3)4/h6-8,11-12,15,26,30H,9-10,13H2,1-5H3/b16-6-,24-20-
• InChIKey: OYBFOPLJFZOYTC-NZWQZNRASA-N
• XLogP: 3.61
• TPSA: 86.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-N-methylbut-2-enimidoyl fluoride?

The IUPAC name of (Z)-2-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-N-methylbut-2-enimidoyl fluoride (CID 153348847) is (Z)-2-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-N-methylbut-2-enimidoyl fluoride.

What is the SMILES notation for (Z)-2-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-N-methylbut-2-enimidoyl fluoride?

The canonical SMILES for (Z)-2-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-N-methylbut-2-enimidoyl fluoride is C/C=C(C(\F)=N\C)/c1ccc(-c2cnc(N3CCC(NC(C)(C)C)C3)nn2)c(O)c1.

What is the InChIKey of (Z)-2-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-N-methylbut-2-enimidoyl fluoride?

The InChIKey is OYBFOPLJFZOYTC-NZWQZNRASA-N. The full InChI is InChI=1S/C22H29FN6O/c1-6-16(20(23)24-5)14-7-8-17(19(30)11-14)18-12-25-21(28-27-18)29-10-9-15(13-29)26-22(2,3)4/h6-8,11-12,15,26,30H,9-10,13H2,1-5H3/b16-6-,24-20-.

What are the key properties of (Z)-2-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-N-methylbut-2-enimidoyl fluoride?

(Z)-2-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-N-methylbut-2-enimidoyl fluoride has a molecular weight of 412.51 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-N-methylbut-2-enimidoyl fluoride is sourced from PubChem (CID 153348847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).