[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]methanimine

C22H28FN5O2 — CID 123517509

IUPAC[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]methanimine
SMILES[H]/N=C(/c1ccc(F)c(OC2(C)CC2)c1)c1cc(N2CCN(CCOC)CC2)ncn1
InChIInChI=1S/C22H28FN5O2/c1-22(5-6-22)30-19-13-16(3-4-17(19)23)21(24)18-14-20(26-15-25-18)28-9-7-27(8-10-28)11-12-29-2/h3-4,13-15,24H,5-12H2,1-2H3/b24-21-
InChIKeyLKIDIQBPYBZAER-FLFQWRMESA-N
MW413.50 g/mol
LogP2.73
Rot. Bonds8

About [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]methanimine

[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]methanimine (PubChem CID 123517509) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]methanimine.

Molecular Properties

Compound Name[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]methanimine
PubChem CID123517509
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]methanimine
SMILES[H]/N=C(/c1ccc(F)c(OC2(C)CC2)c1)c1cc(N2CCN(CCOC)CC2)ncn1
InChIInChI=1S/C22H28FN5O2/c1-22(5-6-22)30-19-13-16(3-4-17(19)23)21(24)18-14-20(26-15-25-18)28-9-7-27(8-10-28)11-12-29-2/h3-4,13-15,24H,5-12H2,1-2H3/b24-21-
InChIKeyLKIDIQBPYBZAER-FLFQWRMESA-N
XLogP2.73
TPSA74.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Zotiraciclib
CID 16739650
Enecadin
CID 6433114
5-(3-{3-[(2,4-Diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 50992060
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
N-[1-[4-(4-fluorophenoxy)phenyl]propyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 16076210
N-[3-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrimidin-2-amine
CID 14347174
(16E)-14-(cyclopropylmethyl)-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 16739706
(16E)-14-methyl-11-(2-morpholin-4-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739710
(16E)-14-cyclopropyl-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 16739777

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]methanimine?
The IUPAC name of [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]methanimine (CID 123517509) is [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]methanimine.
What is the SMILES notation for [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]methanimine?
The canonical SMILES for [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]methanimine is [H]/N=C(/c1ccc(F)c(OC2(C)CC2)c1)c1cc(N2CCN(CCOC)CC2)ncn1.
What is the InChIKey of [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]methanimine?
The InChIKey is LKIDIQBPYBZAER-FLFQWRMESA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-22(5-6-22)30-19-13-16(3-4-17(19)23)21(24)18-14-20(26-15-25-18)28-9-7-27(8-10-28)11-12-29-2/h3-4,13-15,24H,5-12H2,1-2H3/b24-21-.
What are the key properties of [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]methanimine?
[4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]methanimine has a molecular weight of 413.50 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(1-methylcyclopropyl)oxyphenyl]-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]methanimine is sourced from PubChem (CID 123517509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).