N-[3-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide

C26H28F2N6O3 — CID 90468784

IUPACN-[3-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCF)CC4)c(F)c3)ncc2OC)c1
InChIInChI=1S/C26H28F2N6O3/c1-3-24(35)30-18-5-4-6-20(15-18)37-25-23(36-2)17-29-26(32-25)31-19-7-8-22(21(28)16-19)34-13-11-33(10-9-27)12-14-34/h3-8,15-17H,1,9-14H2,2H3,(H,30,35)(H,29,31,32)
InChIKeyJHWCLWVAZASVCI-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.38
Rot. Bonds10

About N-[3-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 90468784) has the molecular formula C26H28F2N6O3 and a molecular weight of 510.55 g/mol. Its IUPAC name is N-[3-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID90468784
Molecular FormulaC26H28F2N6O3
Molecular Weight510.55 g/mol
Exact Mass510.22
IUPAC NameN-[3-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCF)CC4)c(F)c3)ncc2OC)c1
InChIInChI=1S/C26H28F2N6O3/c1-3-24(35)30-18-5-4-6-20(15-18)37-25-23(36-2)17-29-26(32-25)31-19-7-8-22(21(28)16-19)34-13-11-33(10-9-27)12-14-34/h3-8,15-17H,1,9-14H2,2H3,(H,30,35)(H,29,31,32)
InChIKeyJHWCLWVAZASVCI-UHFFFAOYSA-N
XLogP4.38
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 90468784) is N-[3-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CCF)CC4)c(F)c3)ncc2OC)c1.
What is the InChIKey of N-[3-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is JHWCLWVAZASVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3/c1-3-24(35)30-18-5-4-6-20(15-18)37-25-23(36-2)17-29-26(32-25)31-19-7-8-22(21(28)16-19)34-13-11-33(10-9-27)12-14-34/h3-8,15-17H,1,9-14H2,2H3,(H,30,35)(H,29,31,32).
What are the key properties of N-[3-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 510.55 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 90468784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).