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

IUPACN-[(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
SMILESC=C/C(C#N)=N/C=C(\C)c1nc(N2CCC(N)CC2)n(C)c(=O)c1-c1ccc(OC)c(F)c1
InChIInChI=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-
InChIKeyMPWKXJKYOORLOH-UMKOOWFYSA-N
MW450.52 g/mol
LogP3.03
Rot. Bonds6

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 NameN-[(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 CID130457017
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC NameN-[(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
SMILESC=C/C(C#N)=N/C=C(\C)c1nc(N2CCC(N)CC2)n(C)c(=O)c1-c1ccc(OC)c(F)c1
InChIInChI=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-
InChIKeyMPWKXJKYOORLOH-UMKOOWFYSA-N
XLogP3.03
TPSA109.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).