2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone

C28H30FN5O3 — CID 121364190

IUPAC2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCc1nc(-c2ccc(OC)c(F)c2)nc2c1ccn2-c1cccc(OCC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C28H30FN5O3/c1-4-24-22-10-11-34(28(22)31-27(30-24)19-8-9-25(36-3)23(29)16-19)20-6-5-7-21(17-20)37-18-26(35)33-14-12-32(2)13-15-33/h5-11,16-17H,4,12-15,18H2,1-3H3
InChIKeyFUSDUEIXDFTCHG-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.95
Rot. Bonds7

About 2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone

2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 121364190) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID121364190
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCc1nc(-c2ccc(OC)c(F)c2)nc2c1ccn2-c1cccc(OCC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C28H30FN5O3/c1-4-24-22-10-11-34(28(22)31-27(30-24)19-8-9-25(36-3)23(29)16-19)20-6-5-7-21(17-20)37-18-26(35)33-14-12-32(2)13-15-33/h5-11,16-17H,4,12-15,18H2,1-3H3
InChIKeyFUSDUEIXDFTCHG-UHFFFAOYSA-N
XLogP3.95
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 46266568
2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343448
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107689861
2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 4733176
2-[3-(hydroxymethyl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 28561862
2-[3-(ethylaminomethyl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 43278350
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde
CID 107689650
(2,2,2-trifluoroacetyl) 6,7-dimethoxy-1-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoyl]isoquinoline-4-carboxylate
CID 87888941
8-methoxy-3-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]chromen-2-one
CID 29126866
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 25238363
2-[3-fluoro-4-(1-hydroxyethyl)phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 107719544

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone (CID 121364190) is 2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone is CCc1nc(-c2ccc(OC)c(F)c2)nc2c1ccn2-c1cccc(OCC(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is FUSDUEIXDFTCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-4-24-22-10-11-34(28(22)31-27(30-24)19-8-9-25(36-3)23(29)16-19)20-6-5-7-21(17-20)37-18-26(35)33-14-12-32(2)13-15-33/h5-11,16-17H,4,12-15,18H2,1-3H3.
What are the key properties of 2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone?
2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 503.58 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 121364190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).