N-[(E)-2-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]prop-1-enyl]prop-2-enimidoyl cyanide

C24H27FN6O2 — CID 130457017

About N-[(E)-2-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]prop-1-enyl]prop-2-enimidoyl cyanide

N-[(E)-2-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]prop-1-enyl]prop-2-enimidoyl cyanide (PubChem CID 130457017) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is N-[(E)-2-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]prop-1-enyl]prop-2-enimidoyl cyanide.

Molecular Properties

• Compound Name: N-[(E)-2-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]prop-1-enyl]prop-2-enimidoyl cyanide
• PubChem CID: 130457017
• Molecular Formula: C24H27FN6O2
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.22
• IUPAC Name: N-[(E)-2-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]prop-1-enyl]prop-2-enimidoyl cyanide
• SMILES: C=C/C(C#N)=N/C=C(\C)c1nc(N2CCC(N)CC2)n(C)c(=O)c1-c1ccc(OC)c(F)c1
• InChI: InChI=1S/C24H27FN6O2/c1-5-18(13-26)28-14-15(2)22-21(16-6-7-20(33-4)19(25)12-16)23(32)30(3)24(29-22)31-10-8-17(27)9-11-31/h5-7,12,14,17H,1,8-11,27H2,2-4H3/b15-14+,28-18-
• InChIKey: MPWKXJKYOORLOH-UMKOOWFYSA-N
• XLogP: 3.03
• TPSA: 109.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]prop-1-enyl]prop-2-enimidoyl cyanide?

The IUPAC name of N-[(E)-2-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]prop-1-enyl]prop-2-enimidoyl cyanide (CID 130457017) is N-[(E)-2-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]prop-1-enyl]prop-2-enimidoyl cyanide.

What is the SMILES notation for N-[(E)-2-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]prop-1-enyl]prop-2-enimidoyl cyanide?

The canonical SMILES for N-[(E)-2-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]prop-1-enyl]prop-2-enimidoyl cyanide is C=C/C(C#N)=N/C=C(\C)c1nc(N2CCC(N)CC2)n(C)c(=O)c1-c1ccc(OC)c(F)c1.

What is the InChIKey of N-[(E)-2-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]prop-1-enyl]prop-2-enimidoyl cyanide?

The InChIKey is MPWKXJKYOORLOH-UMKOOWFYSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-5-18(13-26)28-14-15(2)22-21(16-6-7-20(33-4)19(25)12-16)23(32)30(3)24(29-22)31-10-8-17(27)9-11-31/h5-7,12,14,17H,1,8-11,27H2,2-4H3/b15-14+,28-18-.

What are the key properties of N-[(E)-2-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]prop-1-enyl]prop-2-enimidoyl cyanide?

N-[(E)-2-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]prop-1-enyl]prop-2-enimidoyl cyanide has a molecular weight of 450.52 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-2-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]prop-1-enyl]prop-2-enimidoyl cyanide is sourced from PubChem (CID 130457017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).