N-ethenyl-1-[4-[6-[[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methoxybutan-1-imine

C26H34FN5O2 — CID 123718190

IUPACN-ethenyl-1-[4-[6-[[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methoxybutan-1-imine
SMILESC=C/N=C(\CC(C)OC)N1CCN(c2cc(Cc3ccc(F)c(OC4(C)CC4)c3)ncn2)CC1
InChIInChI=1S/C26H34FN5O2/c1-5-28-24(14-19(2)33-4)31-10-12-32(13-11-31)25-17-21(29-18-30-25)15-20-6-7-22(27)23(16-20)34-26(3)8-9-26/h5-7,16-19H,1,8-15H2,2-4H3/b28-24+
InChIKeyFWIGAYGDELEOQC-ZZIIXHQDSA-N
MW467.59 g/mol
LogP4.23
Rot. Bonds9

About N-ethenyl-1-[4-[6-[[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methoxybutan-1-imine

N-ethenyl-1-[4-[6-[[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methoxybutan-1-imine (PubChem CID 123718190) has the molecular formula C26H34FN5O2 and a molecular weight of 467.59 g/mol. Its IUPAC name is N-ethenyl-1-[4-[6-[[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methoxybutan-1-imine.

Molecular Properties

Compound NameN-ethenyl-1-[4-[6-[[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methoxybutan-1-imine
PubChem CID123718190
Molecular FormulaC26H34FN5O2
Molecular Weight467.59 g/mol
Exact Mass467.27
IUPAC NameN-ethenyl-1-[4-[6-[[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methoxybutan-1-imine
SMILESC=C/N=C(\CC(C)OC)N1CCN(c2cc(Cc3ccc(F)c(OC4(C)CC4)c3)ncn2)CC1
InChIInChI=1S/C26H34FN5O2/c1-5-28-24(14-19(2)33-4)31-10-12-32(13-11-31)25-17-21(29-18-30-25)15-20-6-7-22(27)23(16-20)34-26(3)8-9-26/h5-7,16-19H,1,8-15H2,2-4H3/b28-24+
InChIKeyFWIGAYGDELEOQC-ZZIIXHQDSA-N
XLogP4.23
TPSA63.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Enecadin
CID 6433114
4-(4-Fluorophenyl)-2-methyl-6-(5-piperidinopentyloxy)pyrimidine hydrochloride
CID 9800750
4-[4-(2-Methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]morpholine
CID 2989573
3-Fluoropropyl 4-[4-(2-pyridinyl)-2-pyrimidinyl]phenyl ether
CID 4673337
N-(1-(4-(4-fluorophenoxy)phenyl)propyl)-6-methylpyrimidin-4-amine
CID 16076208
4-Pyrimidinamine, N-[1-[4-(4-fluorophenoxy)phenyl]propyl]-6-propyl-
CID 16076209
(16E)-23-fluoro-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 16739835
4-(4-Methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25129525
4-(2-Methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25129526
4-(3-Methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25131229
1-[4-(3-Propan-2-yloxyphenyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 46907750
2-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 57798480

Frequently Asked Questions

What is the IUPAC name of N-ethenyl-1-[4-[6-[[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methoxybutan-1-imine?
The IUPAC name of N-ethenyl-1-[4-[6-[[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methoxybutan-1-imine (CID 123718190) is N-ethenyl-1-[4-[6-[[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methoxybutan-1-imine.
What is the SMILES notation for N-ethenyl-1-[4-[6-[[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methoxybutan-1-imine?
The canonical SMILES for N-ethenyl-1-[4-[6-[[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methoxybutan-1-imine is C=C/N=C(\CC(C)OC)N1CCN(c2cc(Cc3ccc(F)c(OC4(C)CC4)c3)ncn2)CC1.
What is the InChIKey of N-ethenyl-1-[4-[6-[[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methoxybutan-1-imine?
The InChIKey is FWIGAYGDELEOQC-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H34FN5O2/c1-5-28-24(14-19(2)33-4)31-10-12-32(13-11-31)25-17-21(29-18-30-25)15-20-6-7-22(27)23(16-20)34-26(3)8-9-26/h5-7,16-19H,1,8-15H2,2-4H3/b28-24+.
What are the key properties of N-ethenyl-1-[4-[6-[[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methoxybutan-1-imine?
N-ethenyl-1-[4-[6-[[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methoxybutan-1-imine has a molecular weight of 467.59 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-1-[4-[6-[[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methoxybutan-1-imine is sourced from PubChem (CID 123718190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).